ChemSpider 2D Image | Methyl 2-[(E)-(4-methoxybenzylidene)amino]benzoate | C16H15NO3

Methyl 2-[(E)-(4-methoxybenzylidene)amino]benzoate

  • Molecular FormulaC16H15NO3
  • Average mass269.295 Da
  • Monoisotopic mass269.105194 Da
  • ChemSpider ID76334

  • Double-bond stereo - Double-bond stereo

More details:

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

14735-72-9 [RN]
2-[(E)-(4-Méthoxybenzylidène)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
93983-63-2 [RN]
Benzoic acid, 2-(((4-methoxyphenyl)methylene)amino)-, methyl ester
Benzoic acid, 2-[[(1E)-(4-methoxyphenyl)methylene]amino]-, methyl ester [ACD/Index Name]
Methyl 2-(((4-methoxyphenyl)methylene)amino)benzoate
Methyl 2-[(E)-(4-methoxybenzylidene)amino]benzoate [ACD/IUPAC Name]
methyl 2-[[(4-methoxyphenyl)methylene]amino]benzoate
Methyl-2-[(E)-(4-methoxybenzyliden)amino]benzoat [German] [ACD/IUPAC Name]
N-((4-Methoxyphenyl)methylene)-2-carbomethoxybenzenamine
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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: 438.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 198.1±19.0 °C
Index of Refraction: 1.542
Molar Refractivity: 77.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 399.39
ACD/KOC (pH 5.5): 2530.13
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 401.14
ACD/KOC (pH 7.4): 2541.17
Polar Surface Area: 48 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 37.9±7.0 dyne/cm
Molar Volume: 246.4±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-006  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  40.12
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.408 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 :   3.75E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.939E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -5.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9254
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7653  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5067
   Biowin6 (MITI Non-Linear Model):   0.4458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2965
 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):  0.00524 Pa (3.93E-005 mm Hg)
  Log Koa (Koawin est  ): 8.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000573 
       Octanol/air (Koa) model:  0.000211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0203 
       Mackay model           :  0.0438 
       Octanol/air (Koa) model:  0.0166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3376 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.032 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7091
      Log Koc:  3.851 

 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 = 1.700 (BCF = 50.17)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.562E+004  hours   (1068 days)
    Half-Life from Model Lake : 2.797E+005  hours   (1.165E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.158           8.75         1000       
   Water     15.4            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.458           8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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