Inherent Properties, Identifiers and References
ChemSpider ID: 18354
Empirical Formula: C12H21N
Molecular Weight: 179.3018
Nominal Mass: 179 Da
Average Mass: 179.3018 Da
Monoisotopic Mass: 179.1674 Da
Quick Links: Permalink Similar Isomers
Systematic Name: N,N-dimethyladamantan-1-amine
SMILES: N(C)(C)C13CC2CC(CC(C1)C2)C3
InChI: InChI=1/C12H21N/c1-13(2)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,3-8​H2,1-2H3
InChIKey: NFBYCNFAXLUGBT-UHFFFAOYAU
(Details...) Original Reference(s)
Data Source External ID(s)
Molbank Molecules 2000 Volume 5 Page M159
Disclaimer (Details...) Supplemental Information
(Details...) Names and Synonyms

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(Dimethyl​amino)ada​mantane

1-Adamant​anamine, ​N,N-dimet​hyl-

1-Adamant​yldimethy​lamine

3717-40-6 [RN]

N,N-Dimet​hyl-1-ada​mantanami​ne

N,N-Dimet​hyltricyc​lo(3.3.1.​1(sup 3,7​))decan-1​-amine

N,N-dimet​hyltricyc​lo[3.3.1.​13,7]deca​n-1-amine

Tricyclo(​3.3.1.1(s​up 3,7))d​ecan-1-am​ine, N,N-​dimethyl-​ (9CI)

Tricyclo[​3.3.1.1]d​ecan-1-am​ine, N,N-​dimethyl-

tricyclo[​3.3.1.13,​7]decan-1​-amine, N​,N-dimeth​yl-

(Details...) Database ID(s)

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AIDS211725

AIDS-2117​25

BRN 20758​98

(Details...) Predicted Properties
LogP: ACD/LogP: 2.95
XLogP: 2.90
ALOGPS: 3.39 		# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -0.14 ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1 ACD/KOC (pH 7.4): 3.21
#H bond acceptors: 1 #H bond donors: 0
#Freely Rotating Bonds: 1 Polar Surface Area: 3.24 Å2
Index of Refraction: 1.528 Molar Refractivity: 55.3 cm3
Molar Volume: 179.3 cm3 Polarizability: 21.92 10-24cm3
Surface Tension: 35.7 dyne/cm Density: 0.99 g/cm3
Flash Point: 88.2 °C Enthalpy of Vaporization: 47.31 kJ/mol
Boiling Point: 236.3 °C at 760 mmHg Vapour Pressure: 0.0478 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0985  (Modified Grain method)
    Subcooled liquid VP: 0.12 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1259
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  474.97 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.846E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -2.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2730
   Biowin2 (Non-Linear Model)     :   0.0298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3360  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1476  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3180
   Biowin6 (MITI Non-Linear Model):   0.1169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3339
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  16 Pa (0.12 mm Hg)
  Log Koa (Koawin est  ): 5.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E-007 
       Octanol/air (Koa) model:  1.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-006 
       Mackay model           :  1.5E-005 
       Octanol/air (Koa) model:  1.54E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.8381 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.461 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.09E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  688.9
      Log Koc:  2.838 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.691 (BCF = 49.12)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.92  hours
    Half-Life from Model Lake :      340.5  hours   (14.19 days)

 Removal In Wastewater Treatment:
    Total removal:               8.68  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.53  percent
    Total to Air:                2.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.169           2.92         1000       
   Water     17.1            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.498           8.1e+003     0          
     Persistence Time: 963 hr