ChemSpider 2D Image | Diphenyl carbonate | C13H10O3

Diphenyl carbonate

  • Molecular FormulaC13H10O3
  • Average mass214.217 Da
  • Monoisotopic mass214.062988 Da
  • ChemSpider ID7315

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

Carbonate de diphényle [French] [ACD/IUPAC Name]
Carbonic acid, diphenyl ester [ACD/Index Name]
Diphenyl carbonate [ACD/IUPAC Name]
Diphenylcarbonat [German] [ACD/IUPAC Name]
(PhO)2CO
[102-09-0]
102-09-0 [RN]
10277-43-7 [RN]
203-005-8 [EINECS]
98287-56-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:34722 [DBID]
AI3-00063 [DBID]
BRN 1074863 [DBID]
C14507 [DBID]
D206539_ALDRICH [DBID]
HSDB 5346 [DBID]
NSC 37087 [DBID]
NSC37087 [DBID]
ZINC00134817 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 304.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 119.4±13.4 °C
Index of Refraction: 1.576
Molar Refractivity: 59.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 226.06
ACD/KOC (pH 5.5): 1685.61
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 226.06
ACD/KOC (pH 7.4): 1685.61
Polar Surface Area: 36 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 178.9±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) =  3.21
    Log Kow (Exper. database match) =  3.28
       Exper. Ref:  Hansch,C et al. (1995)

 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):  0.000396  (Modified Grain method)
    MP  (exp database):  83 deg C
    BP  (exp database):  306 deg C
    VP  (exp database):  1.50E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000562 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  58.37
       log Kow used: 3.28 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.912E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (exp database)
  Log Kaw used:  -2.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9017
   Biowin2 (Non-Linear Model)     :   0.9725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7698  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1570
   Biowin6 (MITI Non-Linear Model):   0.0789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 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):  0.0749 Pa (0.000562 mm Hg)
  Log Koa (Koawin est  ): 5.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E-005 
       Octanol/air (Koa) model:  1.35E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00144 
       Mackay model           :  0.00319 
       Octanol/air (Koa) model:  1.08E-005 

 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): 0.00232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3926
      Log Koc:  3.594 

 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 = 1.826 (BCF = 66.93)
       log Kow used: 3.28 (expkow database)

 Volatilization from Water:
    Henry LC:  8.48E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       11.6  hours
    Half-Life from Model Lake :      249.3  hours   (10.39 days)

 Removal In Wastewater Treatment:
    Total removal:              12.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.58  percent
    Total to Air:                3.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.15            63.8         1000       
   Water     21.2            360          1000       
   Soil      74              720          1000       
   Sediment  0.607           3.24e+003    0          
     Persistence Time: 455 hr




                    

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