ChemSpider 2D Image | 2,5-Bis[(E)-2-carboxylatovinyl]terephthalate | C14H6O8

2,5-Bis[(E)-2-carboxylatovinyl]terephthalate

  • Molecular FormulaC14H6O8
  • Average mass302.195 Da
  • Monoisotopic mass302.008453 Da
  • ChemSpider ID4620373

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

1,4-Benzenedicarboxylic acid, 2,5-bis[(E)-2-carboxyethenyl]-, ion(4-) [ACD/Index Name]
2,5-Bis[(E)-2-carboxylatovinyl]téréphtalate [French] [ACD/IUPAC Name]
2,5-Bis[(E)-2-carboxylatovinyl]terephthalat [German] [ACD/IUPAC Name]
2,5-Bis[(E)-2-carboxylatovinyl]terephthalate [ACD/IUPAC Name]

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

ZINC00507699 [DBID]

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

Density:
Boiling Point: 675.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 376.5±28.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): -3.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 161 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-012  (Modified Grain method)
    Subcooled liquid VP: 4.49E-010 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):  7969
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.606 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-023  atm-m3/mole
   Group Method:   5.60E-026  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.304E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -21.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1009
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4274  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1926  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9586
   Biowin6 (MITI Non-Linear Model):   0.7683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2558
 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):  5.99E-008 Pa (4.49E-010 mm Hg)
  Log Koa (Koawin est  ): 21.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.1 
       Octanol/air (Koa) model:  2.08E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.7341 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  47.0541 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.075 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.728 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.02E+004
      Log Koc:  4.305 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-026 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.83E+022  hours   (7.623E+020 days)
    Half-Life from Model Lake : 1.996E+023  hours   (8.316E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.3e-015        4.19         1000       
   Water     32.8            208          1000       
   Soil      67.1            416          1000       
   Sediment  0.059           1.87e+003    0          
     Persistence Time: 394 hr

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