ChemSpider 2D Image | N-Benzyl-1-(2-methylphenyl)methanamine | C15H17N

N-Benzyl-1-(2-methylphenyl)methanamine

  • Molecular FormulaC15H17N
  • Average mass211.302 Da
  • Monoisotopic mass211.136093 Da
  • ChemSpider ID2037392

More details:

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

2-Methyl-N-(phenylmethyl)benzenemethanamine
76122-58-2 [RN]
Benzenemethanamine, 2-methyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-1-(2-methylphenyl)methanamin [German] [ACD/IUPAC Name]
N-Benzyl-1-(2-methylphenyl)methanamine [ACD/IUPAC Name]
N-Benzyl-1-(2-méthylphényl)méthanamine [French] [ACD/IUPAC Name]
benzyl (2-methylbenzyl)amine
benzyl(2-methylbenzyl)amine
Benzyl-(2-methylbenzyl)amine
benzyl[(2-methylphenyl)methyl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 324.8±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: 153.9±11.4 °C
Index of Refraction: 1.575
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.98
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 7.92
ACD/KOC (pH 7.4): 61.95
Polar Surface Area: 12 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 208.0±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000114  (Modified Grain method)
    Subcooled liquid VP: 0.000485 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):  225.8
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.404E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -5.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9835
   Biowin2 (Non-Linear Model)     :   0.9705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7038  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5225  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1208
   Biowin6 (MITI Non-Linear Model):   0.0618
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0138
 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):  0.0647 Pa (0.000485 mm Hg)
  Log Koa (Koawin est  ): 9.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E-005 
       Octanol/air (Koa) model:  0.000308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00167 
       Mackay model           :  0.0037 
       Octanol/air (Koa) model:  0.0241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.5550 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.402 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.585E+004
      Log Koc:  4.554 

 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 = 2.219 (BCF = 165.4)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7094  hours   (295.6 days)
    Half-Life from Model Lake : 7.751E+004  hours   (3230 days)

 Removal In Wastewater Treatment:
    Total removal:              21.48  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.105           2.8          1000       
   Water     16.8            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  2.42            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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