ChemSpider 2D Image | Methyl 4-{(E)-[4-(methoxycarbonyl)benzylidene]amino}benzoate | C17H15NO4

Methyl 4-{(E)-[4-(methoxycarbonyl)benzylidene]amino}benzoate

  • Molecular FormulaC17H15NO4
  • Average mass297.305 Da
  • Monoisotopic mass297.100098 Da
  • ChemSpider ID17245588
  • Double-bond stereo - Double-bond stereo


More details:






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

4-{(E)-[4-(Méthoxycarbonyl)benzylidène]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(E)-[[4-(methoxycarbonyl)phenyl]imino]methyl]-, methyl ester [ACD/Index Name]
Methyl 4-{(E)-[4-(methoxycarbonyl)benzylidene]amino}benzoate [ACD/IUPAC Name]
Methyl-4-{(E)-[4-(methoxycarbonyl)benzyliden]amino}benzoat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 453.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 198.4±19.0 °C
Index of Refraction: 1.552
Molar Refractivity: 83.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 273.65
ACD/KOC (pH 5.5): 1932.60
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 273.66
ACD/KOC (pH 7.4): 1932.71
Polar Surface Area: 65 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 40.5±7.0 dyne/cm
Molar Volume: 259.8±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-005  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  44.9
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  240.26 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 :   4.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -6.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9544
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8226  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8767  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5719
   Biowin6 (MITI Non-Linear Model):   0.5243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2903
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00319 Pa (2.39E-005 mm Hg)
  Log Koa (Koawin est  ): 9.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000941 
       Octanol/air (Koa) model:  0.00109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0329 
       Mackay model           :  0.07 
       Octanol/air (Koa) model:  0.0801 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3345 E-12 cm3/molecule-sec
      Half-Life =     2.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0515 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4573
      Log Koc:  3.660 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.008E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.094  years  
  Kb Half-Life at pH 7:      10.939  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.511 (BCF = 32.46)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.468E+005  hours   (1.028E+004 days)
    Half-Life from Model Lake : 2.693E+006  hours   (1.122E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.0728          59.2         1000       
   Water     17.4            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.229           3.24e+003    0          
     Persistence Time: 759 hr




                    

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