ChemSpider 2D Image | 4-Phenylbenzhydrylamine | C19H17N

4-Phenylbenzhydrylamine

  • Molecular FormulaC19H17N
  • Average mass259.345 Da
  • Monoisotopic mass259.136108 Da
  • ChemSpider ID519925

More details:

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

[1,1'-Biphenyl]-4-yl(phenyl)methanamine
1-(4-Biphenylyl)-1-phenylmethanamin [German] [ACD/IUPAC Name]
1-(4-Biphenylyl)-1-phenylmethanamine [ACD/IUPAC Name]
1-(4-Biphénylyl)-1-phénylméthanamine [French] [ACD/IUPAC Name]
4-Phenylbenzhydrylamine
Benzenemethanamine, α-[1,1'-biphenyl]-4-yl- [ACD/Index Name]
[91487-88-6] [RN]
1,3-bis(phenylmethoxy)benzene
1,3-Dibenzyloxybenzene
1-{[1,1'-biphenyl]-4-yl}-1-phenylmethanamine
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 422.0±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 204.6±15.1 °C
Index of Refraction: 1.619
Molar Refractivity: 83.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 6.41
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 48.12
ACD/KOC (pH 7.4): 267.16
Polar Surface Area: 26 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 238.5±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-007  (Modified Grain method)
    Subcooled liquid VP: 6.55E-006 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):  32.69
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.134E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -6.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0341
   Biowin2 (Non-Linear Model)     :   0.9826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6945  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5266  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0791
   Biowin6 (MITI Non-Linear Model):   0.0355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1468
 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):  0.000873 Pa (6.55E-006 mm Hg)
  Log Koa (Koawin est  ): 11.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00344 
       Octanol/air (Koa) model:  0.0468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.11 
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  0.789 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.1315 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.409E+005
      Log Koc:  5.733 

 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 = 2.740 (BCF = 549.6)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.488E+005  hours   (1.037E+004 days)
    Half-Life from Model Lake : 2.714E+006  hours   (1.131E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0256          5.02         1000       
   Water     10.8            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  7.56            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

Click to predict properties on the Chemicalize site


Advertisement