ChemSpider 2D Image | 3,5-Dichloro-4-(methoxycarbonyl)benzoic acid | C9H6Cl2O4

3,5-Dichloro-4-(methoxycarbonyl)benzoic acid

  • Molecular FormulaC9H6Cl2O4
  • Average mass249.048 Da
  • Monoisotopic mass247.964310 Da
  • ChemSpider ID13333258

More details:

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

1,4-Benzenedicarboxylic acid, 2,6-dichloro-, 1-methyl ester [ACD/Index Name]
1-Methyl 2,6-dichloro-1,4-benzenedicarboxylate
264272-64-2 [RN]
3,5-Dichlor-4-(methoxycarbonyl)benzoesäure [German] [ACD/IUPAC Name]
3,5-Dichloro-4-(methoxycarbonyl)benzoic acid [ACD/IUPAC Name]
Acide 3,5-dichloro-4-(méthoxycarbonyl)benzoïque [French] [ACD/IUPAC Name]
3,5-dichloro-4-methoxycarbonylbenzoic acid
4-(methoxycarbonyl)-3,5-dichlorobenzoic acid
MFCD21605283

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

    Density: 1.5±0.0 g/cm3
    Boiling Point: 383.0±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±0.0 kJ/mol
    Flash Point: 185.4±0.0 °C
    Index of Refraction: 1.583
    Molar Refractivity: 54.7±0.0 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 1.58
    ACD/KOC (pH 5.5): 10.14
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.86
    Polar Surface Area: 64 Å2
    Polarizability: 21.7±0.0 10-24cm3
    Surface Tension: 55.0±0.0 dyne/cm
    Molar Volume: 163.8±0.0 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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.23E-006  (Modified Grain method)
    Subcooled liquid VP: 9.66E-005 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):  65.82
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  188.13 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-010  atm-m3/mole
   Group Method:   1.12E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.097E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -7.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6152
   Biowin2 (Non-Linear Model)     :   0.8747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4637  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7211
   Biowin6 (MITI Non-Linear Model):   0.5121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1985
 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):  0.0129 Pa (9.66E-005 mm Hg)
  Log Koa (Koawin est  ): 10.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000233 
       Octanol/air (Koa) model:  0.0156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00834 
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  0.556 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8222 E-12 cm3/molecule-sec
      Half-Life =    13.009 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.56
      Log Koc:  1.269 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.356E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.905  days   
  Kb Half-Life at pH 7:     239.046  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  8.25E+006  hours   (3.437E+005 days)
    Half-Life from Model Lake :     9E+007  hours   (3.75E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.000867        312          1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.292           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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