ChemSpider 2D Image | Hexaethyl 1,1,2,2,3,3-propanehexacarboxylate | C21H32O12

Hexaethyl 1,1,2,2,3,3-propanehexacarboxylate

  • Molecular FormulaC21H32O12
  • Average mass476.472 Da
  • Monoisotopic mass476.189362 Da
  • ChemSpider ID198829

More details:

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

1,1,2,2,3,3-Propanehexacarboxylate de hexaéthyle [French] [ACD/IUPAC Name]
1,1,2,2,3,3-Propanehexacarboxylic acid, hexaethyl ester [ACD/Index Name]
Hexaethyl 1,1,2,2,3,3-propanehexacarboxylate [ACD/IUPAC Name]
Hexaethyl-1,1,2,2,3,3-propanhexacarboxylat [German] [ACD/IUPAC Name]
1,1,2,2,3,3-HEXAETHYL PROPANE-1,1,2,2,3,3-HEXACARBOXYLATE
2,3,3,4-Tetrakis-ethoxycarbonyl-pentanedioic acid diethyl ester
5435-96-1 [RN]
6296-85-1 [RN]
hexaethyl propane-1,1,2,2,3,3-hexacarboxylate
PENTANEHEXACARBOXYLICACID, 2,2,3,3,4,4-HEXAETHYL ESTER

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

AIDS159879 [DBID]
AIDS-159879 [DBID]
BIM-0044162.P001 [DBID]
CBMicro_044207 [DBID]
NSC 21388 [DBID]
NSC 627599 [DBID]
NSC21388 [DBID]
NSC627599 [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: 515.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 218.4±28.8 °C
    Index of Refraction: 1.466
    Molar Refractivity: 109.9±0.3 cm3
    #H bond acceptors: 12
    #H bond donors: 0
    #Freely Rotating Bonds: 20
    #Rule of 5 Violations: 2
    ACD/LogP: 6.62
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 571.15
    ACD/KOC (pH 5.5): 3272.32
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 561.34
    ACD/KOC (pH 7.4): 3216.15
    Polar Surface Area: 158 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 396.9±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-008  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  32.62
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  395.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.556E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -14.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3819
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7753  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3806  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.6223
   Biowin6 (MITI Non-Linear Model):   0.9982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8798
 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):  3.55E-005 Pa (2.66E-007 mm Hg)
  Log Koa (Koawin est  ): 16.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0846 
       Octanol/air (Koa) model:  2.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.753 
       Mackay model           :  0.871 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4287 E-12 cm3/molecule-sec
      Half-Life =     1.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.108E+006
      Log Koc:  6.324 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.300E-004  L/mol-sec
  Kb Half-Life at pH 8:     168.928  years  
  Kb Half-Life at pH 7:    1689.277  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.645 (BCF = 4.416)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.907E+012  hours   (4.128E+011 days)
    Half-Life from Model Lake : 1.081E+014  hours   (4.503E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.22e-008       24.6         1000       
   Water     25.8            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 681 hr

    Click to predict properties on the Chemicalize site


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