ChemSpider 2D Image | Benzophenoneimine | C13H11N

Benzophenoneimine

  • Molecular FormulaC13H11N
  • Average mass181.233 Da
  • Monoisotopic mass181.089142 Da
  • ChemSpider ID120561

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

1,1-Diphenylmethanimin [German] [ACD/IUPAC Name]
1,1-Diphenylmethanimine [ACD/IUPAC Name]
1,1-Diphénylméthanimine [French] [ACD/IUPAC Name]
Benzenemethanimine, α-phenyl- [ACD/Index Name]
Benzophenone imine
Benzophenoneimine
diphenylmethanimine
[1013-88-3]
1,1-Diphenylmethylimine, Benzophenone imine
1,1-Diphenylmethylimine, Benzophenone imine, 1,1-Diphenylmethanimine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

12756_FLUKA [DBID]
293733_SIAL [DBID]
NSC143525 [DBID]
ZINC01095290 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 282.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 124.3±18.7 °C
Index of Refraction: 1.567
Molar Refractivity: 59.3±0.5 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 4.37
ACD/KOC (pH 5.5): 40.16
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 77.76
ACD/KOC (pH 7.4): 714.74
Polar Surface Area: 24 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 39.0±7.0 dyne/cm
Molar Volume: 181.6±7.0 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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00161  (Modified Grain method)
    BP  (exp database):  282 deg C
    Subcooled liquid VP: 0.00505 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):  309.2
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0406 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -3.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9174
   Biowin2 (Non-Linear Model)     :   0.9826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8427  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2551
   Biowin6 (MITI Non-Linear Model):   0.1817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 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):  0.673 Pa (0.00505 mm Hg)
  Log Koa (Koawin est  ): 5.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E-006 
       Octanol/air (Koa) model:  1.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000161 
       Mackay model           :  0.000356 
       Octanol/air (Koa) model:  1.42E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5915 E-12 cm3/molecule-sec
      Half-Life =     1.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.906E+004
      Log Koc:  4.280 

 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 = 1.324 (BCF = 21.08)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      56.11  hours   (2.338 days)
    Half-Life from Model Lake :        725  hours   (30.21 days)

 Removal In Wastewater Treatment:
    Total removal:               4.29  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.40  percent
    Total to Air:                0.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.35            29.9         1000       
   Water     25.9            360          1000       
   Soil      71.6            720          1000       
   Sediment  0.223           3.24e+003    0          
     Persistence Time: 450 hr




                    

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