ChemSpider 2D Image | Diphenyl isophthalate | C20H14O4

Diphenyl isophthalate

  • Molecular FormulaC20H14O4
  • Average mass318.323 Da
  • Monoisotopic mass318.089203 Da
  • ChemSpider ID62978

More details:

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

1,3-Benzenedicarboxylic acid, diphenyl ester [ACD/Index Name]
212-014-6 [EINECS]
744-45-6 [RN]
diphenyl benzene-1,3-dicarboxylate
Diphenyl isophthalate [ACD/IUPAC Name]
Diphenyl-isophthalat [German] [ACD/IUPAC Name]
Isophtalate de diphényle [French] [ACD/IUPAC Name]
Isophthalic acid, diphenyl ester (8CI)

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

AIDS134162 [DBID]
AIDS-134162 [DBID]
NSC 16430 [DBID]
NSC16430 [DBID]
NSC631622 [DBID]
ZINC00395588 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2587 (estimated with error: 47) NIST Spectra mainlib_343255, replib_234590, replib_344365
    • Retention Index (Normal Alkane):

      2676.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) =>50C/min =>200C => 15C/min => 350C (2min); CAS no: 744456; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: George, C.; Prest, H., A new approach to the analysis of phthalate esters by GC/MS, 2003.) NIST Spectra nist ri
      2676.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 150 0C (0.5 min) ^ 3 0C/min -> 220 0C ^ 5 0C/min -> 275 0C (15 min); CAS no: 744456; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Milanes, J.; Beckert, W.F., Single-laboratory evaluation of method 8060 for the determination of phthalates in environmental samples, J. Ass. Offic. Anal. Chem, 74(5), 1991, 793-808.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 499.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 256.5±22.4 °C
Index of Refraction: 1.616
Molar Refractivity: 89.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2759.38
ACD/KOC (pH 5.5): 10104.81
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2759.38
ACD/KOC (pH 7.4): 10104.81
Polar Surface Area: 53 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 256.3±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.53E-007  (Modified Grain method)
    Subcooled liquid VP: 3.88E-006 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):  3.039
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.038E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -5.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2005
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8201  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8562  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5676
   Biowin6 (MITI Non-Linear Model):   0.4775
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2801
 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):  0.000517 Pa (3.88E-006 mm Hg)
  Log Koa (Koawin est  ): 10.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0058 
       Octanol/air (Koa) model:  0.00247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.173 
       Mackay model           :  0.317 
       Octanol/air (Koa) model:  0.165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6422 E-12 cm3/molecule-sec
      Half-Life =     1.896 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.728E+004
      Log Koc:  4.238 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.850E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.815  days   
  Kb Half-Life at pH 7:      28.150  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.455 (BCF = 284.8)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.414E+004  hours   (1422 days)
    Half-Life from Model Lake : 3.726E+005  hours   (1.552E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.469           45.5         1000       
   Water     16.9            360          1000       
   Soil      80              720          1000       
   Sediment  2.67            3.24e+003    0          
     Persistence Time: 721 hr


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