ChemSpider 2D Image | Methyl 4-[(3,4-dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzoate | C13H9Cl2NO4

Methyl 4-[(3,4-dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzoate

  • Molecular FormulaC13H9Cl2NO4
  • Average mass314.121 Da
  • Monoisotopic mass312.990875 Da
  • ChemSpider ID625629

More details:

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

4-[(3,4-Dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)méthyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3,4-dichloro-2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]-, methyl ester [ACD/Index Name]
Methyl 4-[(3,4-dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzoate [ACD/IUPAC Name]
Methyl-4-[(3,4-dichlor-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzoat [German] [ACD/IUPAC Name]
691396-72-2 [RN]
C13H9Cl2NO4
methyl 4-((3,4-dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl)benzoate
methyl 4-[(3,4-dichloro-2,5-dioxoazolinyl)methyl]benzoate

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

ZINC00115328 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 422.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 209.6±28.7 °C
Index of Refraction: 1.620
Molar Refractivity: 72.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.14
ACD/KOC (pH 5.5): 379.31
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.14
ACD/KOC (pH 7.4): 379.31
Polar Surface Area: 64 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 205.6±5.0 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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-009  (Modified Grain method)
    Subcooled liquid VP: 8.32E-008 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):  59.38
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  551.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.448E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -9.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5494
   Biowin2 (Non-Linear Model)     :   0.2539
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2988  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1011
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5100
 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):  1.11E-005 Pa (8.32E-008 mm Hg)
  Log Koa (Koawin est  ): 12.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.27 
       Octanol/air (Koa) model:  0.655 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1979 E-12 cm3/molecule-sec
      Half-Life =     0.505 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.055 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): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.4
      Log Koc:  2.287 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.196E-002  L/mol-sec
  Kb Half-Life at pH 8:     191.198  days   
  Kb Half-Life at pH 7:       5.235  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.313 (BCF = 20.56)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.775E+008  hours   (1.156E+007 days)
    Half-Life from Model Lake : 3.027E+009  hours   (1.261E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.000465        12.1         1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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