ChemSpider 2D Image | Diallyl 4-acetylheptanedioate | C15H22O5

Diallyl 4-acetylheptanedioate

  • Molecular FormulaC15H22O5
  • Average mass282.332 Da
  • Monoisotopic mass282.146729 Da
  • ChemSpider ID207917

More details:

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

4-Acétylheptanedioate de diallyle [French] [ACD/IUPAC Name]
Diallyl 4-acetylheptanedioate [ACD/IUPAC Name]
Diallyl-4-acetylheptandioat [German] [ACD/IUPAC Name]
Heptanedioic acid, 4-acetyl-, di-2-propen-1-yl ester [ACD/Index Name]
6302-52-9 [RN]
diprop-2-en-1-yl 4-acetylheptanedioate

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

NSC42225 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 368.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 158.7±26.5 °C
Index of Refraction: 1.463
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.48
ACD/KOC (pH 5.5): 438.76
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.48
ACD/KOC (pH 7.4): 438.76
Polar Surface Area: 70 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 270.8±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000522  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  131
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  141.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-009  atm-m3/mole
   Group Method:   7.05E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.480E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -7.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9683
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8332  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9608
   Biowin6 (MITI Non-Linear Model):   0.9409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2573
 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):  0.0696 Pa (0.000522 mm Hg)
  Log Koa (Koawin est  ): 9.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.31E-005 
       Octanol/air (Koa) model:  0.00108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00155 
       Mackay model           :  0.00344 
       Octanol/air (Koa) model:  0.0793 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.5651 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.900 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): 0.0025 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.96
      Log Koc:  1.813 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.595E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.313  days   
  Kb Half-Life at pH 7:     223.127  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.170 (BCF = 14.79)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.395E+007  hours   (5.814E+005 days)
    Half-Life from Model Lake : 1.522E+008  hours   (6.343E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.00128         2.85         1000       
   Water     19.1            360          1000       
   Soil      80.8            720          1000       
   Sediment  0.119           3.24e+003    0          
     Persistence Time: 746 hr


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