ChemSpider 2D Image | Methyl 4-{(1E)-2-cyano-3-[(2,5-dichlorophenyl)amino]-3-oxo-1-propen-1-yl}benzoate | C18H12Cl2N2O3

Methyl 4-{(1E)-2-cyano-3-[(2,5-dichlorophenyl)amino]-3-oxo-1-propen-1-yl}benzoate

  • Molecular FormulaC18H12Cl2N2O3
  • Average mass375.206 Da
  • Monoisotopic mass374.022491 Da
  • ChemSpider ID955290

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{(1E)-2-Cyano-3-[(2,5-dichlorophényl)amino]-3-oxo-1-propén-1-yl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1E)-2-cyano-3-[(2,5-dichlorophenyl)amino]-3-oxo-1-propen-1-yl]-, methyl ester [ACD/Index Name]
Methyl 4-{(1E)-2-cyano-3-[(2,5-dichlorophenyl)amino]-3-oxo-1-propen-1-yl}benzoate [ACD/IUPAC Name]
methyl 4-{(1E)-2-cyano-3-[(2,5-dichlorophenyl)amino]-3-oxoprop-1-en-1-yl}benzoate
Methyl-4-{(1E)-2-cyan-3-[(2,5-dichlorphenyl)amino]-3-oxo-1-propen-1-yl}benzoat [German] [ACD/IUPAC Name]
4-[2-Cyano-2-(2,5-dichloro-phenylcarbamoyl)-vinyl]-benzoic acid methyl ester
METHYL 4-[(E)-2-CYANO-3-(2,5-DICHLOROANILINO)-3-OXOPROP-1-ENYL]BENZOATE
methyl 4-{(1E)-2-[N-(2,5-dichlorophenyl)carbamoyl]-2-cyanovinyl}benzoate

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

BAS 01370220 [DBID]
ZINC00859747 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 583.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.4±30.1 °C
Index of Refraction: 1.662
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2581.09
ACD/KOC (pH 5.5): 9632.72
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2556.11
ACD/KOC (pH 7.4): 9539.51
Polar Surface Area: 79 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 262.9±3.0 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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57E-012  (Modified Grain method)
    Subcooled liquid VP: 1.74E-009 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):  0.9969
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.31 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.739E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -13.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8954
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9604  (months      )
   Biowin4 (Primary Survey Model) :   3.3449  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2144
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1856
 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):  2.32E-007 Pa (1.74E-009 mm Hg)
  Log Koa (Koawin est  ): 17.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.9 
       Octanol/air (Koa) model:  4.66E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4345 E-12 cm3/molecule-sec
      Half-Life =     0.741 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.892 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2250
      Log Koc:  3.352 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.404E-002  L/mol-sec
  Kb Half-Life at pH 8:     182.172  days   
  Kb Half-Life at pH 7:       4.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.343 (BCF = 220.4)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.862E+011  hours   (4.109E+010 days)
    Half-Life from Model Lake : 1.076E+013  hours   (4.483E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       4.29e-006       16.7         1000       
   Water     8.55            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.27            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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