ChemSpider 2D Image | 3,3-Diacetoxypropene | C7H10O4

3,3-Diacetoxypropene

  • Molecular FormulaC7H10O4
  • Average mass158.152 Da
  • Monoisotopic mass158.057907 Da
  • ChemSpider ID55168

More details:

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

1-Propen-3,3-diyl-diacetat [German] [ACD/IUPAC Name]
1-Propene-3,3-diyl diacetate [ACD/IUPAC Name]
212-789-0 [EINECS]
2-Propene-1,1-diol, 1,1-diacetate
2-Propene-1,1-diol, diacetate [ACD/Index Name]
3,3-Diacetoxypropene
869-29-4 [RN]
ALLYLIDENE DIACETATE
Diacétate de 1-propène-3,3-diyle [French] [ACD/IUPAC Name]
[869-29-4] [RN]
More...

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

5VDZ4FX754 [DBID]
AI3-24349 [DBID]
BRN 1763962 [DBID]
Caswell No. 706 [DBID]
EPA Pesticide Chemical Code 068402 [DBID]
NSC 45020 [DBID]
NSC 7632 [DBID]
NSC45020 [DBID]
NSC7632 [DBID]
SD-345 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 180.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.6±3.0 kJ/mol
Flash Point: 78.3±0.0 °C
Index of Refraction: 1.428
Molar Refractivity: 37.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.46
ACD/KOC (pH 5.5): 66.24
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.46
ACD/KOC (pH 7.4): 66.24
Polar Surface Area: 53 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 146.5±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) =  0.69
    Log Kow (Exper. database match) =  0.78
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  151.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -95.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.965  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -37.6 deg C
    BP  (exp database):  180 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.505e+004
       log Kow used: 0.78 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9000 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38482 mg/L
    Wat Sol (Exper. database match) =  9000.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.334E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (exp database)
  Log Kaw used:  -4.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0206
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1301  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0775  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8978
   Biowin6 (MITI Non-Linear Model):   0.9467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6342
 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):  117 Pa (0.877 mm Hg)
  Log Koa (Koawin est  ): 5.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-008 
       Octanol/air (Koa) model:  6.61E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.27E-007 
       Mackay model           :  2.05E-006 
       Octanol/air (Koa) model:  5.29E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3507 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.094 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.49E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.158E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.717  days   
  Kb Half-Life at pH 7:      37.167  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (expkow database)

 Volatilization from Water:
    Henry LC:  5.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1345  hours   (56.04 days)
    Half-Life from Model Lake : 1.478E+004  hours   (615.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.776           6.03         1000       
   Water     45              360          1000       
   Soil      54.1            720          1000       
   Sediment  0.087           3.24e+003    0          
     Persistence Time: 356 hr

Click to predict properties on the Chemicalize site


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