ChemSpider 2D Image | Tetraethyl 1,1,3,3-allenetetracarboxylate | C15H20O8

Tetraethyl 1,1,3,3-allenetetracarboxylate

  • Molecular FormulaC15H20O8
  • Average mass328.315 Da
  • Monoisotopic mass328.115814 Da
  • ChemSpider ID266511

More details:

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

1,1,3,3-Allènetétracarboxylate de tétraéthyle [French] [ACD/IUPAC Name]
1,2-Propadiene-1,1,3,3-tetracarboxylic acid, tetraethyl ester [ACD/Index Name]
Tetraethyl 1,1,3,3-allenetetracarboxylate [ACD/IUPAC Name]
Tetraethyl allene-1,1,3,3-tetracarboxylate
Tetraethyl-1,1,3,3-allentetracarboxylat [German] [ACD/IUPAC Name]
1,2-PROPADIENE,1,1,3,3-TETRACARBOXYLIC ACID,TETRAETHYL ESTER
1/C15H20O8/C1-5-20-12(16)10(13(17)21-6-2)9-11(14(18)22-7-3)15(19)23-8-4/H5-8H2,1-4H
67761-23-3 [RN]
Tetraethyl propadiene-1,1,3,3-tetracarboxylate

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

NSC179430 [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: 386.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 166.5±27.9 °C
Index of Refraction: 1.468
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.00
ACD/KOC (pH 5.5): 368.33
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.00
ACD/KOC (pH 7.4): 368.33
Polar Surface Area: 105 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 281.9±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-005  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  277.7
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3479.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -10.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2880
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0345  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2899  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3096
   Biowin6 (MITI Non-Linear Model):   0.9903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3092
 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):  0.00888 Pa (6.66E-005 mm Hg)
  Log Koa (Koawin est  ): 12.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000338 
       Octanol/air (Koa) model:  0.333 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0121 
       Mackay model           :  0.0263 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2974 E-12 cm3/molecule-sec
      Half-Life =     1.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.469 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.015000 E-17 cm3/molecule-sec
      Half-Life =    76.400 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3938
      Log Koc:  3.595 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.760E-002  L/mol-sec
  Kb Half-Life at pH 8:      82.191  days   
  Kb Half-Life at pH 7:       2.250  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.633 (BCF = 4.297)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.098E+009  hours   (4.576E+007 days)
    Half-Life from Model Lake : 1.198E+010  hours   (4.992E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.97e-005       30.4         1000       
   Water     26.1            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 678 hr

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