ChemSpider 2D Image | BENZYL-α,α-D2-AMINE | C7H7D2N

BENZYL-α,α-D2-AMINE

  • Molecular FormulaC7H7D2N
  • Average mass109.165 Da
  • Monoisotopic mass109.086052 Da
  • ChemSpider ID9204955

  • Non-standard isotope - Non-standard isotope

More details:

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

15185-02-1 [RN]
1-Phenyl(2H2)methanamin [German] [ACD/IUPAC Name]
1-Phenyl(2H2)methanamine [ACD/IUPAC Name]
1-Phényl(2H2)méthanamine [French] [ACD/IUPAC Name]
Benzenemethan-d2-amine [ACD/Index Name]
BENZYL-α,α-D2-AMINE
Aminotoluene
Benzenemethanamine [ACD/Index Name]
BENZYL-??,??-D2-AMINE
Benzyl-α,α-d2-amine
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 185.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 60.0±0.0 °C
Index of Refraction: 1.547
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): -1.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.09
Polar Surface Area: 26 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 109.4±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) =  1.07
    Log Kow (Exper. database match) =  1.09
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.757  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  10 deg C
    BP  (exp database):  185 deg C
    VP  (exp database):  6.53E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.328e+005
       log Kow used: 1.09 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30800 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.037E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (exp database)
  Log Kaw used:  -4.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9785
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0088  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7413  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4120
   Biowin6 (MITI Non-Linear Model):   0.4070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7471
 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):  87.1 Pa (0.653 mm Hg)
  Log Koa (Koawin est  ): 5.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E-008 
       Octanol/air (Koa) model:  1.21E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.24E-006 
       Mackay model           :  2.76E-006 
       Octanol/air (Koa) model:  9.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5313 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  389
      Log Koc:  2.590 

 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 = 0.139 (BCF = 1.378)
       log Kow used: 1.09 (expkow database)

 Volatilization from Water:
    Henry LC:  6.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      991.4  hours   (41.31 days)
    Half-Life from Model Lake :  1.09E+004  hours   (454.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.902           7.43         1000       
   Water     42.6            360          1000       
   Soil      56.4            720          1000       
   Sediment  0.0871          3.24e+003    0          
     Persistence Time: 368 hr

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