ChemSpider 2D Image | Diphenyl oxalate | C14H10O4

Diphenyl oxalate

  • Molecular FormulaC14H10O4
  • Average mass242.227 Da
  • Monoisotopic mass242.057907 Da
  • ChemSpider ID17449

More details:

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

diphenyl ethanedioate
Diphenyl oxalate [ACD/IUPAC Name] [Wiki]
Diphenyloxalat [German] [ACD/IUPAC Name]
Ethanedioic acid, diphenyl ester [ACD/Index Name]
Ethanedioic acid, diphenyl ester (9CI)
Oxalate de diphényle [French] [ACD/IUPAC Name]
3155-16-6 [RN]
4-06-00-00621 [Beilstein]
Ethanedioic acid diphenyl ester

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

BRN 1881259 [DBID]
NSC 400575 [DBID]
NSC400575 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 336.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 147.5±20.4 °C
Index of Refraction: 1.578
Molar Refractivity: 63.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 278.84
ACD/KOC (pH 5.5): 1958.83
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 278.84
ACD/KOC (pH 7.4): 1958.83
Polar Surface Area: 53 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 192.6±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000423  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  678.8
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.986E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -4.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2368
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9883  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9660  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7611
   Biowin6 (MITI Non-Linear Model):   0.8357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6619
 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):  0.0564 Pa (0.000423 mm Hg)
  Log Koa (Koawin est  ): 6.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.32E-005 
       Octanol/air (Koa) model:  1.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00192 
       Mackay model           :  0.00424 
       Octanol/air (Koa) model:  0.000103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0219 E-12 cm3/molecule-sec
      Half-Life =     2.659 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00308 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  755.3
      Log Koc:  2.878 

 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 = 0.729 (BCF = 5.359)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2706  hours   (112.7 days)
    Half-Life from Model Lake : 2.965E+004  hours   (1235 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.42            63.8         1000       
   Water     29.8            360          1000       
   Soil      67.7            720          1000       
   Sediment  0.0914          3.24e+003    0          
     Persistence Time: 493 hr


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