ChemSpider 2D Image | Bis[(2S)-1-isopropoxy-1-oxo-2-propanyl] 3,3-dimethyl-1-cyclopropene-1,2-dicarboxylate | C19H28O8

Bis[(2S)-1-isopropoxy-1-oxo-2-propanyl] 3,3-dimethyl-1-cyclopropene-1,2-dicarboxylate

  • Molecular FormulaC19H28O8
  • Average mass384.421 Da
  • Monoisotopic mass384.178406 Da
  • ChemSpider ID9265434

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-Cyclopropene-1,2-dicarboxylic acid, 3,3-dimethyl-, bis[(1S)-1-methyl-2-(1-methylethoxy)-2-oxoethyl] ester [ACD/Index Name]
3,3-Diméthyl-1-cyclopropène-1,2-dicarboxylate de bis[(2S)-1-isopropoxy-1-oxo-2-propanyle] [French] [ACD/IUPAC Name]
Bis[(2S)-1-isopropoxy-1-oxo-2-propanyl] 3,3-dimethyl-1-cyclopropene-1,2-dicarboxylate [ACD/IUPAC Name]
Bis[(2S)-1-isopropoxy-1-oxo-2-propanyl]-3,3-dimethyl-1-cyclopropen-1,2-dicarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 435.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 186.4±28.8 °C
Index of Refraction: 1.484
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 441.24
ACD/KOC (pH 5.5): 2720.60
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 441.24
ACD/KOC (pH 7.4): 2720.60
Polar Surface Area: 105 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 329.7±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-006  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  0.798
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.974E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -7.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0773
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6984  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0555  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8116
   Biowin6 (MITI Non-Linear Model):   0.7970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1107
 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):  0.00375 Pa (2.81E-005 mm Hg)
  Log Koa (Koawin est  ): 12.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000801 
       Octanol/air (Koa) model:  0.395 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0281 
       Mackay model           :  0.0602 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.9707 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.676 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0442 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.289E+004
      Log Koc:  4.360 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.860E-001  L/mol-sec
  Kb Half-Life at pH 8:      43.135  days   
  Kb Half-Life at pH 7:       1.181  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.618 (BCF = 415.1)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.703E+006  hours   (1.543E+005 days)
    Half-Life from Model Lake :  4.04E+007  hours   (1.683E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.00221         3.8          1000       
   Water     10.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  5.11            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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