ChemSpider 2D Image | Dimethyl 4,5-dichlorophthalate | C10H8Cl2O4

Dimethyl 4,5-dichlorophthalate

  • Molecular FormulaC10H8Cl2O4
  • Average mass263.074 Da
  • Monoisotopic mass261.979950 Da
  • ChemSpider ID8810609

More details:

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

1,2-Benzenedicarboxylic acid, 4,5-dichloro-, dimethyl ester [ACD/Index Name]
106727-86-0 [RN]
4,5-Dichlorophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 4,5-dichlorophthalate [ACD/IUPAC Name]
Dimethyl-4,5-dichlorphthalat [German] [ACD/IUPAC Name]
4,5-dichlorophthalic acid dimethyl ester
MFCD18206198

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 310.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.1±3.0 kJ/mol
    Flash Point: 124.5±25.5 °C
    Index of Refraction: 1.543
    Molar Refractivity: 59.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 111.89
    ACD/KOC (pH 5.5): 1018.93
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 111.89
    ACD/KOC (pH 7.4): 1018.93
    Polar Surface Area: 53 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 189.1±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00188  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  60.19
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  417.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-007  atm-m3/mole
   Group Method:   4.45E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.081E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -5.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6058
   Biowin2 (Non-Linear Model)     :   0.9677
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4850  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6466
   Biowin6 (MITI Non-Linear Model):   0.4168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0252
 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):  0.251 Pa (0.00188 mm Hg)
  Log Koa (Koawin est  ): 8.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-005 
       Octanol/air (Koa) model:  4.36E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000432 
       Mackay model           :  0.000957 
       Octanol/air (Koa) model:  0.00347 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4637 E-12 cm3/molecule-sec
      Half-Life =    23.069 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000694 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.31
      Log Koc:  1.997 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.527E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.254  days   
  Kb Half-Life at pH 7:      52.535  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.573 (BCF = 37.44)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.134E+004  hours   (889.2 days)
    Half-Life from Model Lake :  2.33E+005  hours   (9706 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.297           554          1000       
   Water     13.8            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.28            8.1e+003     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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