ChemSpider 2D Image | Diphenyl terephthalate | C20H14O4

Diphenyl terephthalate

  • Molecular FormulaC20H14O4
  • Average mass318.323 Da
  • Monoisotopic mass318.089203 Da
  • ChemSpider ID66398

More details:

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

1,4-Benzenedicarboxylic acid, diphenyl ester [ACD/Index Name]
1,4-Diphenyl 1,4-benzenedicarboxylate
1539-04-4 [RN]
216-264-7 [EINECS]
Diphenyl terephthalate [ACD/IUPAC Name]
Diphenyl-terephthalat [German] [ACD/IUPAC Name]
Téréphtalate de diphényle [French] [ACD/IUPAC Name]
Terephthalic acid, diphenyl ester
Terephthalic acid, diphenyl ester (8CI)
1,4-Benzenedicarboxylic acid diphenyl ester
More...

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

S0KW8M264E [DBID]
NSC 402474 [DBID]
NSC402474 [DBID]
UNII:S0KW8M264E [DBID]
UNII-S0KW8M264E [DBID]
ZINC01594925 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 496.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 255.0±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: 5.39
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4038.13
ACD/KOC (pH 5.5): 13270.80
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4038.13
ACD/KOC (pH 7.4): 13270.80
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:
       Esters

 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 =   4.7711 E-12 cm3/molecule-sec
      Half-Life =     2.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.902 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 :  4.003E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.004  days   
  Kb Half-Life at pH 7:      20.040  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       0.477           53.8         1000       
   Water     16.7            360          1000       
   Soil      80.1            720          1000       
   Sediment  2.65            3.24e+003    0          
     Persistence Time: 727 hr

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