ChemSpider 2D Image | Methyl (2E)-4-[(3,4-dichlorophenyl)amino]-4-oxo-2-butenoate | C11H9Cl2NO3

Methyl (2E)-4-[(3,4-dichlorophenyl)amino]-4-oxo-2-butenoate

  • Molecular FormulaC11H9Cl2NO3
  • Average mass274.100 Da
  • Monoisotopic mass272.995941 Da
  • ChemSpider ID744432

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-[(3,4-Dichlorophényl)amino]-4-oxo-2-buténoate de méthyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 4-[(3,4-dichlorophenyl)amino]-4-oxo-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-4-[(3,4-dichlorophenyl)amino]-4-oxo-2-butenoate [ACD/IUPAC Name]
Methyl-(2E)-4-[(3,4-dichlorphenyl)amino]-4-oxo-2-butenoat [German] [ACD/IUPAC Name]
(E)-methyl 4-((3,4-dichlorophenyl)amino)-4-oxobut-2-enoate
94628-44-1 [RN]
methyl (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoate
methyl 4-(3,4-dichloroanilino)-4-oxo-2-butenoate

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

AQ-360/12136226 [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: 433.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 216.1±28.7 °C
    Index of Refraction: 1.600
    Molar Refractivity: 66.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 82.77
    ACD/KOC (pH 5.5): 821.15
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 82.61
    ACD/KOC (pH 7.4): 819.60
    Polar Surface Area: 55 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 193.0±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-007  (Modified Grain method)
    Subcooled liquid VP: 5.34E-006 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):  30.27
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  438.14 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.621E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -9.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6365
   Biowin2 (Non-Linear Model)     :   0.8649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2662  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4168
   Biowin6 (MITI Non-Linear Model):   0.1134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8774
 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):  0.000712 Pa (5.34E-006 mm Hg)
  Log Koa (Koawin est  ): 13.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00421 
       Octanol/air (Koa) model:  3.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.132 
       Mackay model           :  0.252 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8881 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  16.8191 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    8.078 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    7.631 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.38
      Log Koc:  1.993 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.256E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.553  days   
  Kb Half-Life at pH 7:     355.535  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.786 (BCF = 61.13)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.617E+008  hours   (1.507E+007 days)
    Half-Life from Model Lake : 3.946E+009  hours   (1.644E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       2.4e-005        15.4         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.466           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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