ChemSpider 2D Image | Diethyl 2,5-bis(3-ethoxy-3-oxopropyl)terephthalate | C22H30O8

Diethyl 2,5-bis(3-ethoxy-3-oxopropyl)terephthalate

  • Molecular FormulaC22H30O8
  • Average mass422.469 Da
  • Monoisotopic mass422.194061 Da
  • ChemSpider ID2143145

More details:






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

1,4-Benzenedipropanoic acid, 2,5-bis(ethoxycarbonyl)-, diethyl ester [ACD/Index Name]
2,5-Bis(3-éthoxy-3-oxopropyl)téréphtalate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2,5-bis(3-ethoxy-3-oxopropyl)terephthalate [ACD/IUPAC Name]
Diethyl-2,5-bis(3-ethoxy-3-oxopropyl)terephthalat [German] [ACD/IUPAC Name]
2,5-Bis-(2-ethoxycarbonyl-ethyl)-terephthalic acid diethyl ester
371222-07-0 [RN]
CHEMBL199764
diethyl 2,5-bis(3-ethoxy-3-oxopropyl)benzene-1,4-dicarboxylate

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

AIDS346098 [DBID]
AIDS-346098 [DBID]
BIM-0033195.P001 [DBID]
CBMicro_033062 [DBID]
ZINC04548272 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 519.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 222.2±30.2 °C
    Index of Refraction: 1.504
    Molar Refractivity: 109.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1787.22
    ACD/KOC (pH 5.5): 7404.67
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 1787.22
    ACD/KOC (pH 7.4): 7404.67
    Polar Surface Area: 105 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 369.9±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) =  4.79
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  460.07  (Adapted Stein & Brown method)
        Melting Pt (deg C):  161.41  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.1E-008  (Modified Grain method)
        Subcooled liquid VP: 2.76E-007 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):  0.1816
           log Kow used: 4.79 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.0349 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.45E-012  atm-m3/mole
       Group Method:   8.48E-014  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  3.367E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.79  (KowWin est)
      Log Kaw used:  -9.462  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.252
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3525
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6767  (weeks-months)
       Biowin4 (Primary Survey Model) :   4.0170  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   1.0334
       Biowin6 (MITI Non-Linear Model):   0.9405
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9267
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  3.68E-005 Pa (2.76E-007 mm Hg)
      Log Koa (Koawin est  ): 14.252
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0815 
           Octanol/air (Koa) model:  43.9 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.746 
           Mackay model           :  0.867 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  10.0879 E-12 cm3/molecule-sec
          Half-Life =     1.060 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    12.723 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.807 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.43E+005
          Log Koc:  5.646 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.864E-001  L/mol-sec
      Kb Half-Life at pH 8:      16.494  days   
      Kb Half-Life at pH 7:     164.943  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.985 (BCF = 966.2)
           log Kow used: 4.79 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.48E-014 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 1.419E+010  hours   (5.913E+008 days)
        Half-Life from Model Lake : 1.548E+011  hours   (6.451E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              69.95  percent
        Total biodegradation:        0.62  percent
        Total sludge adsorption:    69.33  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       2.56e-006       25.4         1000       
       Water     9.06            900          1000       
       Soil      77.9            1.8e+003     1000       
       Sediment  13.1            8.1e+003     0          
         Persistence Time: 2.11e+003 hr
    
    
    
    
                        

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