ChemSpider 2D Image | 1,3-Phenylene bis(2,4-dichlorobenzoate) | C20H10Cl4O4

1,3-Phenylene bis(2,4-dichlorobenzoate)

  • Molecular FormulaC20H10Cl4O4
  • Average mass456.103 Da
  • Monoisotopic mass453.933319 Da
  • ChemSpider ID1555966

More details:

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

1,3-Phenylen-bis(2,4-dichlorbenzoat) [German] [ACD/IUPAC Name]
1,3-Phenylene bis(2,4-dichlorobenzoate) [ACD/IUPAC Name]
Benzoic acid, 2,4-dichloro-, 1,3-phenylene ester [ACD/Index Name]
Bis(2,4-dichlorobenzoate) de 1,3-phénylène [French] [ACD/IUPAC Name]
[3-(2,4-dichlorobenzoyl)oxyphenyl] 2,4-dichlorobenzoate
3-(2,4-dichlorophenylcarbonyloxy)phenyl 2,4-dichlorobenzoate
301657-13-6 [RN]
benzene-1,3-diyl bis(2,4-dichlorobenzoate)

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

BAS 00127634 [DBID]
ZINC02595323 [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: 600.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 222.7±30.5 °C
    Index of Refraction: 1.637
    Molar Refractivity: 109.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.86
    ACD/LogD (pH 5.5): 7.06
    ACD/BCF (pH 5.5): 136330.05
    ACD/KOC (pH 5.5): 164785.13
    ACD/LogD (pH 7.4): 7.06
    ACD/BCF (pH 7.4): 136330.05
    ACD/KOC (pH 7.4): 164785.13
    Polar Surface Area: 53 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 304.1±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) =  7.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    Subcooled liquid VP: 5.4E-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):  0.0007138
       log Kow used: 7.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0047858 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.744E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.35  (KowWin est)
  Log Kaw used:  -6.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1491
   Biowin2 (Non-Linear Model)     :   0.0332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6452  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9862  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1495
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3836
 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):  7.2E-006 Pa (5.4E-008 mm Hg)
  Log Koa (Koawin est  ): 13.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.417 
       Octanol/air (Koa) model:  14.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8331 E-12 cm3/molecule-sec
      Half-Life =     2.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.239E+005
      Log Koc:  5.093 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.304E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.513  days   
  Kb Half-Life at pH 7:      15.126  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.324 (BCF = 2.108e+004)
       log Kow used: 7.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.358E+005  hours   (5657 days)
    Half-Life from Model Lake : 1.481E+006  hours   (6.172E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0405          67           1000       
   Water     0.664           4.32e+003    1000       
   Soil      49.5            8.64e+003    1000       
   Sediment  49.8            3.89e+004    0          
     Persistence Time: 1.34e+004 hr

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