ChemSpider 2D Image | (6,6-Dimethylbicyclo[3.1.1]hept-2-yl)methanamine | C10H19N

(6,6-Dimethylbicyclo[3.1.1]hept-2-yl)methanamine

  • Molecular FormulaC10H19N
  • Average mass153.265 Da
  • Monoisotopic mass153.151749 Da
  • ChemSpider ID278841

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(6,6-Dimethylbicyclo[3.1.1]hept-2-yl)methanamine
1-(6,6-Dimethylbicyclo[3.1.1]hept-2-yl)methanamin [German] [ACD/IUPAC Name]
1-(6,6-Dimethylbicyclo[3.1.1]hept-2-yl)methanamine [ACD/IUPAC Name]
1-(6,6-Diméthylbicyclo[3.1.1]hept-2-yl)méthanamine [French] [ACD/IUPAC Name]
Bicyclo[3.1.1]heptane-2-methanamine, 6,6-dimethyl- [ACD/Index Name]
(-)-cis-Myrtanylamine
(−)-cis-Myrtanylamine
(6,6-dimethyl-4-bicyclo[3.1.1]heptanyl)methanamine
[(6,6-dimethylbicyclo[3.1.1]hept-2-yl)methyl]amine
{6,6-dimethylbicyclo[3.1.1]heptan-2-yl}methanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC238965 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 187.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 61.7±13.3 °C
Index of Refraction: 1.481
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.35
Polar Surface Area: 26 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 168.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.88
    Log Kow (Exper. database match) =  2.05
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.277  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  96.5 @ 27 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.327e+004
       log Kow used: 2.05 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1162.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-005  atm-m3/mole
   Group Method:   3.79E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.210E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (exp database)
  Log Kaw used:  -3.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6445
   Biowin2 (Non-Linear Model)     :   0.5545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5038
   Biowin6 (MITI Non-Linear Model):   0.2699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3043
 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):  34 Pa (0.255 mm Hg)
  Log Koa (Koawin est  ): 5.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-008 
       Octanol/air (Koa) model:  3.56E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.19E-006 
       Mackay model           :  7.06E-006 
       Octanol/air (Koa) model:  2.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8721 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.140 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.12E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1748
      Log Koc:  3.242 

 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 = 0.878 (BCF = 7.56)
       log Kow used: 2.05 (expkow database)

 Volatilization from Water:
    Henry LC:  3.79E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      192.5  hours   (8.021 days)
    Half-Life from Model Lake :       2204  hours   (91.83 days)

 Removal In Wastewater Treatment:
    Total removal:               2.50  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.381           6.28         1000       
   Water     30.2            900          1000       
   Soil      69.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 794 hr

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