ChemSpider 2D Image | allyl 2-(2-allyloxy-1-methyl-2-oxo-ethoxy)carbonyloxypropanoate | C13H18O7

allyl 2-(2-allyloxy-1-methyl-2-oxo-ethoxy)carbonyloxypropanoate

  • Molecular FormulaC13H18O7
  • Average mass286.278 Da
  • Monoisotopic mass286.105255 Da
  • ChemSpider ID220644

More details:

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

Diallyl-2,2'-[carbonylbis(oxy)]dipropanoat [German] [ACD/IUPAC Name]

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

NCIOpen2_003586 [DBID]
NSC72765 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 346.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 148.9±26.5 °C
Index of Refraction: 1.460
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.60
ACD/KOC (pH 5.5): 324.24
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.60
ACD/KOC (pH 7.4): 324.24
Polar Surface Area: 88 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 250.9±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000272  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  394.4
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  582.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.598E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -4.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9596
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8469  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8926  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5834
   Biowin6 (MITI Non-Linear Model):   0.5057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2998
 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):  0.0363 Pa (0.000272 mm Hg)
  Log Koa (Koawin est  ): 6.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-005 
       Octanol/air (Koa) model:  7.74E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00298 
       Mackay model           :  0.00657 
       Octanol/air (Koa) model:  6.2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.8478 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.219 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00478 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65
      Log Koc:  1.813 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.863E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.688  days   
  Kb Half-Life at pH 7:     116.883  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.718 (BCF = 5.224)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1850  hours   (77.08 days)
    Half-Life from Model Lake : 2.032E+004  hours   (846.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.366           3.2          1000       
   Water     33.7            360          1000       
   Soil      65.8            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 408 hr

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