ChemSpider 2D Image | Methyl ((phenylmethylene)amino)benzoate | C15H13NO2

Methyl ((phenylmethylene)amino)benzoate

  • Molecular FormulaC15H13NO2
  • Average mass239.269 Da
  • Monoisotopic mass239.094635 Da
  • ChemSpider ID142501
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(E)-Benzylidèneamino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, ((phenylmethylene)amino)-, methyl ester
Benzoic acid, 2-[[(1E)-phenylmethylene]amino]-, methyl ester [ACD/Index Name]
Methyl ((phenylmethylene)amino)benzoate
Methyl 2-((phenylmethylene)amino)benzoate
Methyl 2-[(E)-benzylideneamino]benzoate [ACD/IUPAC Name]
Methyl-2-[(E)-benzylidenamino]benzoat [German] [ACD/IUPAC Name]
254-307-1 [EINECS]
37837-44-8 [RN]
39129-16-3 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 406.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 188.6±18.4 °C
Index of Refraction: 1.551
Molar Refractivity: 71.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 336.08
ACD/KOC (pH 5.5): 2238.24
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 336.41
ACD/KOC (pH 7.4): 2240.47
Polar Surface Area: 39 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 38.9±7.0 dyne/cm
Molar Volume: 224.7±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000144 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):  69.14
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.34E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.539E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -4.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9359
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8326  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4086
   Biowin6 (MITI Non-Linear Model):   0.3606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3208
 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):  0.0192 Pa (0.000144 mm Hg)
  Log Koa (Koawin est  ): 7.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000156 
       Octanol/air (Koa) model:  1.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00561 
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  0.000829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2566 E-12 cm3/molecule-sec
      Half-Life =     1.474 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00898 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9963
      Log Koc:  3.998 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.638 (BCF = 43.47)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1430  hours   (59.59 days)
    Half-Life from Model Lake : 1.573E+004  hours   (655.4 days)

 Removal In Wastewater Treatment:
    Total removal:               6.08  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.92            35.4         1000       
   Water     23.6            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.424           3.24e+003    0          
     Persistence Time: 507 hr




                    

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