ChemSpider 2D Image | Diphenyl 2,3,5,6-tetrachloroterephthalate | C20H10Cl4O4

Diphenyl 2,3,5,6-tetrachloroterephthalate

  • Molecular FormulaC20H10Cl4O4
  • Average mass456.103 Da
  • Monoisotopic mass453.933319 Da
  • ChemSpider ID247438

More details:

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

1,4-Benzenedicarboxylic acid, 2,3,5,6-tetrachloro-, diphenyl ester [ACD/Index Name]
2,3,5,6-Tétrachlorotéréphtalate de diphényle [French] [ACD/IUPAC Name]
Diphenyl 2,3,5,6-tetrachloroterephthalate [ACD/IUPAC Name]
Diphenyl-2,3,5,6-tetrachlorterephthalat [German] [ACD/IUPAC Name]
1,4-BENZENEDICARBOXYLICACID, 2,3,5,6-TETRACHLORO-, 1,4-DIPHENYL ESTER
10521-26-3 [RN]
diphenyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate

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

NSC133381 [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: 6.52
ACD/LogD (pH 5.5): 6.58
ACD/BCF (pH 5.5): 59364.09
ACD/KOC (pH 5.5): 90880.23
ACD/LogD (pH 7.4): 6.58
ACD/BCF (pH 7.4): 59364.09
ACD/KOC (pH 7.4): 90880.23
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) =  6.67

 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):  0.002718
       log Kow used: 6.67 (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]:  2.296E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -6.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4053
   Biowin2 (Non-Linear Model)     :   0.5565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6893  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9960  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1495
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9472
 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  ): 13.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.417 
       Octanol/air (Koa) model:  3.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0535 E-12 cm3/molecule-sec
      Half-Life =     2.639 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.665 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    :  1.345E+005
      Log Koc:  5.129 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.291E+002  L/mol-sec
  Kb Half-Life at pH 8:       1.491  hours  
  Kb Half-Life at pH 7:      14.908  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.440 (BCF = 2.752e+004)
       log Kow used: 6.67 (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:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.0415          63.3         1000       
   Water     0.796           4.32e+003    1000       
   Soil      51              8.64e+003    1000       
   Sediment  48.1            3.89e+004    0          
     Persistence Time: 1.3e+004 hr

Click to predict properties on the Chemicalize site


Advertisement