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Search term: 4-[(2-hydroxyethoxy)carbonyl]benzoate (Found by synonym)
ChemSpider 2D Image | 2-Hydroxyethyl terephthalate | C10H10O5

2-Hydroxyethyl terephthalate

  • Molecular FormulaC10H10O5
  • Average mass210.183 Da
  • Monoisotopic mass210.052826 Da
  • ChemSpider ID151881

More details:

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

1-(2-Hydroxyethyl) 1,4-benzenedicarboxylate
1,4-Benzenedicarboxylic acid, mono(2-hydroxyethyl) ester [ACD/Index Name]
1137-99-1 [RN]
2-Hydroxyethyl terephthalate
4-[(2-Hydroxyethoxy)carbonyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(2-Hydroxyethoxy)carbonyl]benzoic acid [ACD/IUPAC Name]
Acide 4-[(2-hydroxyéthoxy)carbonyl]benzoïque [French] [ACD/IUPAC Name]
1,2-Ethanediol, cyclic C7-11 dicarboxylates
4-((2-Hydroxyethoxy)carbonyl)benzoic acid
4-(2-Hydroxyethoxycarbonyl)benzoate
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 431.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 175.0±18.1 °C
Index of Refraction: 1.579
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.12
ACD/LogD (pH 7.4): -1.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 153.9±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41E-008  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  2.951e+004
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-014  atm-m3/mole
   Group Method:   2.39E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.882E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -11.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1573
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1227  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9106  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1004
   Biowin6 (MITI Non-Linear Model):   0.9757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0765
 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):  0.000148 Pa (1.11E-006 mm Hg)
  Log Koa (Koawin est  ): 12.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.973 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.423 
       Mackay model           :  0.619 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6909 E-12 cm3/molecule-sec
      Half-Life =     1.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.183 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.170E-001  L/mol-sec
  Kb Half-Life at pH 8:      25.309  days   
  Kb Half-Life at pH 7:     253.094  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.552E+011  hours   (1.48E+010 days)
    Half-Life from Model Lake : 3.874E+012  hours   (1.614E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.01e-007       38.4         1000       
   Water     36.3            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 597 hr

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