ChemSpider 2D Image | Diallyl glutarate | C11H16O4

Diallyl glutarate

  • Molecular FormulaC11H16O4
  • Average mass212.242 Da
  • Monoisotopic mass212.104858 Da
  • ChemSpider ID10677501

More details:

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

Diallyl glutarate [ACD/IUPAC Name]
Diallylglutarat [German] [ACD/IUPAC Name]
Glutarate de diallyle [French] [ACD/IUPAC Name]
Pentanedioic acid, di-2-propen-1-yl ester [ACD/Index Name]
1,5-BIS(PROP-2-EN-1-YL) PENTANEDIOATE
35357-77-8 [RN]
41226-64-6 [RN]
Diallylglutarate
Diprop-2-en-1-yl pentanedioate
MFCD00048181

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 270.7±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.9±3.0 kJ/mol
    Flash Point: 125.4±20.2 °C
    Index of Refraction: 1.453
    Molar Refractivity: 56.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.25
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 31.11
    ACD/KOC (pH 5.5): 407.57
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.11
    ACD/KOC (pH 7.4): 407.57
    Polar Surface Area: 53 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 33.1±3.0 dyne/cm
    Molar Volume: 207.3±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0423  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  233.3
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  226.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-006  atm-m3/mole
   Group Method:   1.73E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.064E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -4.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9949
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0106  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9994  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0524
   Biowin6 (MITI Non-Linear Model):   0.9736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8686
 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):  5.43 Pa (0.0407 mm Hg)
  Log Koa (Koawin est  ): 6.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E-007 
       Octanol/air (Koa) model:  1.84E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2E-005 
       Mackay model           :  4.42E-005 
       Octanol/air (Koa) model:  0.000147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.7141 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.224 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): 3.21E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.4
      Log Koc:  1.835 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.634E-001  L/mol-sec
  Kb Half-Life at pH 8:      49.085  days   
  Kb Half-Life at pH 7:       1.344  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.292 (BCF = 19.61)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4932  hours   (205.5 days)
    Half-Life from Model Lake : 5.393E+004  hours   (2247 days)

 Removal In Wastewater Treatment:
    Total removal:               3.39  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.299           3.2          1000       
   Water     26.2            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.211           3.24e+003    0          
     Persistence Time: 465 hr

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