ChemSpider 2D Image | N-Benzyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine | C17H25N

N-Benzyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine

  • Molecular FormulaC17H25N
  • Average mass243.387 Da
  • Monoisotopic mass243.198700 Da
  • ChemSpider ID30185

More details:

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

Bicyclo[2.2.1]heptan-2-amine, 1,7,7-trimethyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amin [German] [ACD/IUPAC Name]
N-Benzyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine [ACD/IUPAC Name]
N-Benzyl-1,7,7-triméthylbicyclo[2.2.1]heptan-2-amine [French] [ACD/IUPAC Name]
3-Benzylamino-4,7,7-trimethylbicyclo[2.2.1]heptane
93810-65-2 [RN]
AC1L1NY9
AC1Q4TVN
AGN-PC-040BGS
AKOS001691608
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-760/40890138 [DBID]
ChemDiv3_004932 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 324.7±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.7±3.0 kJ/mol
    Flash Point: 149.7±14.7 °C
    Index of Refraction: 1.549
    Molar Refractivity: 77.2±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.94
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 2.00
    ACD/KOC (pH 5.5): 7.57
    ACD/LogD (pH 7.4): 2.11
    ACD/BCF (pH 7.4): 5.44
    ACD/KOC (pH 7.4): 20.56
    Polar Surface Area: 12 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 37.9±5.0 dyne/cm
    Molar Volume: 242.7±5.0 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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000142  (Modified Grain method)
    Subcooled liquid VP: 0.00067 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):  13.56
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0287 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.354E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -3.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5457
   Biowin2 (Non-Linear Model)     :   0.2719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2835  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2379  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2273
   Biowin6 (MITI Non-Linear Model):   0.0473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4412
 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):  0.0893 Pa (0.00067 mm Hg)
  Log Koa (Koawin est  ): 8.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E-005 
       Octanol/air (Koa) model:  0.000188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00121 
       Mackay model           :  0.00268 
       Octanol/air (Koa) model:  0.0148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.6941 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.65E+004
      Log Koc:  4.217 

 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 = 3.165 (BCF = 1461)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      275.1  hours   (11.46 days)
    Half-Life from Model Lake :       3132  hours   (130.5 days)

 Removal In Wastewater Treatment:
    Total removal:              78.34  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.63  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0858          2.6          1000       
   Water     11.5            900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  27.4            8.1e+003     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


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