ChemSpider 2D Image | Methyl 2-(benzoylamino)-3,3-dichloroacrylate | C11H9Cl2NO3

Methyl 2-(benzoylamino)-3,3-dichloroacrylate

  • Molecular FormulaC11H9Cl2NO3
  • Average mass274.100 Da
  • Monoisotopic mass272.995941 Da
  • ChemSpider ID632186

More details:






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

2-(Benzoylamino)-3,3-dichloroacrylate de méthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-(benzoylamino)-3,3-dichloro-, methyl ester [ACD/Index Name]
Methyl 2-(benzoylamino)-3,3-dichloroacrylate [ACD/IUPAC Name]
Methyl-2-(benzoylamino)-3,3-dichloracrylat [German] [ACD/IUPAC Name]
2-Benzoylamino-3,3-dichloro-acrylic acid methyl ester
C11H9Cl2NO3
methyl 2-benzamido-3,3-dichloroacrylate
methyl 3,3-dichloro-2-(phenylcarbonylamino)prop-2-enoate
methyl 3,3-dichloro-2-(phenylformamido)prop-2-enoate

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

BAS 00084183 [DBID]
ZINC00129910 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 403.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 197.8±28.7 °C
Index of Refraction: 1.568
Molar Refractivity: 65.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.47
ACD/KOC (pH 5.5): 222.31
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 4.59
ACD/KOC (pH 7.4): 75.80
Polar Surface Area: 55 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 198.8±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-007  (Modified Grain method)
    Subcooled liquid VP: 8.81E-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):  335.7
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1448.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.813E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -8.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9067
   Biowin2 (Non-Linear Model)     :   0.9817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3551  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4107
   Biowin6 (MITI Non-Linear Model):   0.0622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0722
 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):  0.00117 Pa (8.81E-006 mm Hg)
  Log Koa (Koawin est  ): 10.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00255 
       Octanol/air (Koa) model:  0.00466 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0845 
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  0.271 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5138 E-12 cm3/molecule-sec
      Half-Life =     1.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.076 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003579 E-17 cm3/molecule-sec
      Half-Life =   320.239 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  188.3
      Log Koc:  2.275 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.844 (BCF = 6.984)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.343E+006  hours   (3.06E+005 days)
    Half-Life from Model Lake : 8.011E+007  hours   (3.338E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.0014          30           1000       
   Water     22.9            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  0.0893          8.1e+003     0          
     Persistence Time: 1.42e+003 hr




                    

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