ChemSpider 2D Image | Benzhydrylidene methylamine | C14H13N

Benzhydrylidene methylamine

  • Molecular FormulaC14H13N
  • Average mass195.260 Da
  • Monoisotopic mass195.104797 Da
  • ChemSpider ID501222

More details:

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

13280-16-5 [RN]
Benzhydrylidene methylamine
Methanamine, N-(diphenylmethylene)- [ACD/Index Name]
n-(diphenylmethylene)methanamine
N-Methyl-1,1-diphenylmethanimin [German] [ACD/IUPAC Name]
N-Methyl-1,1-diphenylmethanimine [ACD/IUPAC Name]
N-Méthyl-1,1-diphénylméthanimine [French] [ACD/IUPAC Name]
(DIPHENYLMETHYLIDENE)(METHYL)AMINE
Benzhydrylidene-methyl-amine
Benzophenone, methylimine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02391905 [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: 283.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 117.0±20.7 °C
Index of Refraction: 1.546
Molar Refractivity: 64.8±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 107.07
ACD/KOC (pH 5.5): 960.03
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.00
ACD/KOC (pH 7.4): 1058.06
Polar Surface Area: 12 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 34.9±7.0 dyne/cm
Molar Volume: 204.8±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00169  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  27.59
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.574E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -2.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9108
   Biowin2 (Non-Linear Model)     :   0.9788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8117  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2138
   Biowin6 (MITI Non-Linear Model):   0.1312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2386
 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):  0.225 Pa (0.00169 mm Hg)
  Log Koa (Koawin est  ): 6.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-005 
       Octanol/air (Koa) model:  1.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000481 
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  9.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7275 E-12 cm3/molecule-sec
      Half-Life =     1.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.707 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.683E+004
      Log Koc:  4.566 

 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 = 2.207 (BCF = 161.1)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      27.32  hours   (1.138 days)
    Half-Life from Model Lake :      415.2  hours   (17.3 days)

 Removal In Wastewater Treatment:
    Total removal:              22.31  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.72  percent
    Total to Air:                1.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.28            29.4         1000       
   Water     22.4            360          1000       
   Soil      73.5            720          1000       
   Sediment  1.78            3.24e+003    0          
     Persistence Time: 469 hr

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