ChemSpider 2D Image | Benzyl-diphenyl-amine | C19H17N

Benzyl-diphenyl-amine

  • Molecular FormulaC19H17N
  • Average mass259.345 Da
  • Monoisotopic mass259.136108 Da
  • ChemSpider ID62299

More details:

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

606-87-1 [RN]
Benzenemethanamine, N,N-diphenyl- [ACD/Index Name]
Benzyl-diphenyl-amine
MFCD00092745 [MDL number]
N,N-diphenylbenzenemethanamine
N,N-Diphenylbenzylamine
N-Benzyl-N-phenylanilin [German] [ACD/IUPAC Name]
N-Benzyl-N-phenylaniline [ACD/IUPAC Name]
N-Benzyl-N-phénylaniline [French] [ACD/IUPAC Name]
[606-87-1] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 409.2±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 179.4±19.8 °C
    Index of Refraction: 1.642
    Molar Refractivity: 84.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.54
    ACD/LogD (pH 5.5): 5.13
    ACD/BCF (pH 5.5): 4632.51
    ACD/KOC (pH 5.5): 14641.42
    ACD/LogD (pH 7.4): 5.13
    ACD/BCF (pH 7.4): 4632.55
    ACD/KOC (pH 7.4): 14641.55
    Polar Surface Area: 3 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 234.7±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-006  (Modified Grain method)
    Subcooled liquid VP: 2.88E-005 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):  0.694
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14692 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.441E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -4.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8031
   Biowin2 (Non-Linear Model)     :   0.9242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2002  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0767
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0230
 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):  0.00384 Pa (2.88E-005 mm Hg)
  Log Koa (Koawin est  ): 9.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000781 
       Octanol/air (Koa) model:  0.000614 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0274 
       Mackay model           :  0.0588 
       Octanol/air (Koa) model:  0.0468 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.6862 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0431 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.008E+005
      Log Koc:  5.004 

 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 = 3.340 (BCF = 2186)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      543.5  hours   (22.65 days)
    Half-Life from Model Lake :       6064  hours   (252.7 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.46  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       0.0361          1.23         1000       
   Water     9.43            900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  36.7            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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