ChemSpider 2D Image | AS7700000 | C4H2Cl2O3

AS7700000

  • Molecular FormulaC4H2Cl2O3
  • Average mass168.963 Da
  • Monoisotopic mass167.938095 Da
  • ChemSpider ID2005905

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2,3-Dichlor-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
(2E)-2,3-Dichloro-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-2,3-Dichloro-4-oxobut-2-enoic acid
2,3-Dichloro-4-oxobutenoic acid
2,3-Dichloromalealdehydic acid
2-Butenoic acid, 2,3-dichloro-4-oxo- [ACD/Index Name]
2-Butenoic acid, 2,3-dichloro-4-oxo-, (2E)- [ACD/Index Name]
87-56-9 [RN]
Acide (2E)-2,3-dichloro-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
AS7700000
More...

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

AI3-26601 [DBID]
AIDS017681 [DBID]
AIDS-017681 [DBID]
BRN 1705641 [DBID]
CCRIS 6597 [DBID]
HSDB 7230 [DBID]
NSC 15905 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 271.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 56.0±6.0 kJ/mol
Flash Point: 117.7±27.3 °C
Index of Refraction: 1.532
Molar Refractivity: 31.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): -3.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 102.5±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00104  (Modified Grain method)
    MP  (exp database):  127 deg C
    Subcooled liquid VP: 0.0109 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):  1.039e+004
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3975e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.225E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -8.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8016
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8663  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9850  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8042
   Biowin6 (MITI Non-Linear Model):   0.5616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1161
 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):  1.45 Pa (0.0109 mm Hg)
  Log Koa (Koawin est  ): 9.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-006 
       Octanol/air (Koa) model:  0.00163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-005 
       Mackay model           :  0.000165 
       Octanol/air (Koa) model:  0.115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9753 E-12 cm3/molecule-sec
      Half-Life =     0.595 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.140 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000573 E-17 cm3/molecule-sec
      Half-Life =  2001.493 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.788E+006  hours   (3.662E+005 days)
    Half-Life from Model Lake : 9.587E+007  hours   (3.995E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00185         14.3         1000       
   Water     30.8            360          1000       
   Soil      69.2            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 638 hr

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