ChemSpider 2D Image | ETHYLENE TEREPHTHALATE | C18H14O8

ETHYLENE TEREPHTHALATE

  • Molecular FormulaC18H14O8
  • Average mass358.299 Da
  • Monoisotopic mass358.068878 Da
  • ChemSpider ID13684586

More details:

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

1,4-Benzenedicarboxylic acid, 1,1'-(1,2-ethanediyl) ester [ACD/Index Name]
2225-05-0 [RN]
4,4'-[1,2-Ethandiylbis(oxycarbonyl)]dibenzoesäure [German] [ACD/IUPAC Name]
4,4'-[1,2-Ethanediylbis(oxycarbonyl)]dibenzoic acid [ACD/IUPAC Name]
Acide 4,4'-[1,2-éthanediylbis(oxycarbonyl)]dibenzoïque [French] [ACD/IUPAC Name]
ETHYLENE TEREPHTHALATE
4-{[2-(4-carboxybenzoyloxy)ethoxy]carbonyl}benzoic acid
Ethylene glycol terephthalate (1:2)

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

HUW339S4L3 [DBID]
UNII:HUW339S4L3 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 624.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 228.8±23.6 °C
Index of Refraction: 1.617
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 251.2±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.98E-011  (Modified Grain method)
    Subcooled liquid VP: 9.87E-009 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):  12.98
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.80E-018  atm-m3/mole
   Group Method:   1.02E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.899E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -15.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2790
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8635  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8042  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2522
   Biowin6 (MITI Non-Linear Model):   0.9778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9995
 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):  1.32E-006 Pa (9.87E-009 mm Hg)
  Log Koa (Koawin est  ): 18.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28 
       Octanol/air (Koa) model:  8.2E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0601 E-12 cm3/molecule-sec
      Half-Life =     2.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.365 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  687.1
      Log Koc:  2.837 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.381E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.810  days   
  Kb Half-Life at pH 7:      58.097  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.087E+016  hours   (4.527E+014 days)
    Half-Life from Model Lake : 1.185E+017  hours   (4.939E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       2.36e-010       50.7         1000       
   Water     16.7            360          1000       
   Soil      83              720          1000       
   Sediment  0.325           3.24e+003    0          
     Persistence Time: 776 hr

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