ChemSpider 2D Image | 1,2,3-Triallyl 2-methyl 1,2,2,3-propanetetracarboxylate | C17H22O8

1,2,3-Triallyl 2-methyl 1,2,2,3-propanetetracarboxylate

  • Molecular FormulaC17H22O8
  • Average mass354.352 Da
  • Monoisotopic mass354.131470 Da
  • ChemSpider ID119745

More details:

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

1,2,2,3-Propanetétracarboxylate de 1,2,3-triallyle et de 2-méthyle [French] [ACD/IUPAC Name]
1,2,2,3-Propanetetracarboxylic acid, 2-methyl 1,2,3-tri-2-propen-1-yl ester [ACD/Index Name]
1,2,3-Triallyl 2-methyl 1,2,2,3-propanetetracarboxylate [ACD/IUPAC Name]
1,2,3-Triallyl-2-methyl-1,2,2,3-propantetracarboxylat [German] [ACD/IUPAC Name]
1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, tri-2-propenyl ester
115-72-0 [RN]
2-METHYL 1,2,3-TRIPROP-2-EN-1-YL PROPANE-1,2,2,3-TETRACARBOXYLATE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 413.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 177.7±27.4 °C
Index of Refraction: 1.476
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.92
ACD/KOC (pH 5.5): 946.38
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.92
ACD/KOC (pH 7.4): 946.38
Polar Surface Area: 105 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 308.4±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-005  (Modified Grain method)
    Subcooled liquid VP: 3.66E-005 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):  51.67
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.162 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.760E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -9.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0916
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7648  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0989  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.4037
   Biowin6 (MITI Non-Linear Model):   0.9926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5779
 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):  0.00488 Pa (3.66E-005 mm Hg)
  Log Koa (Koawin est  ): 11.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000615 
       Octanol/air (Koa) model:  0.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0217 
       Mackay model           :  0.0469 
       Octanol/air (Koa) model:  0.927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.3131 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.522 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.600000 E-17 cm3/molecule-sec
      Half-Life =     0.318 Days (at 7E11 mol/cm3)
      Half-Life =      7.640 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.08E+004
      Log Koc:  4.318 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.489E-002  L/mol-sec
  Kb Half-Life at pH 8:     178.697  days   
  Kb Half-Life at pH 7:       4.892  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.151 (BCF = 14.15)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.168E+008  hours   (4.865E+006 days)
    Half-Life from Model Lake : 1.274E+009  hours   (5.307E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.000176        2.18         1000       
   Water     19.3            360          1000       
   Soil      80.6            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 746 hr

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