ChemSpider 2D Image | Diethyl 2,5-diallylhexanedioate | C16H26O4

Diethyl 2,5-diallylhexanedioate

  • Molecular FormulaC16H26O4
  • Average mass282.375 Da
  • Monoisotopic mass282.183105 Da
  • ChemSpider ID205988

More details:

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

2,5-Diallylhexanedioate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2,5-diallylhexanedioate [ACD/IUPAC Name]
Diethyl-2,5-diallylhexandioat [German] [ACD/IUPAC Name]
Hexanedioic acid, 2,5-di-2-propen-1-yl-, diethyl ester [ACD/Index Name]
6337-30-0 [RN]
71848-98-1 [RN]
DIETHYL 2,5-DI(PROP-2-EN-1-YL)HEXANEDIOATE
DIETHYL 2,5-DIPROP-2-ENYLHEXANEDIOATE

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

NSC38060 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 335.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 153.0±26.3 °C
Index of Refraction: 1.457
Molar Refractivity: 79.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 667.00
ACD/KOC (pH 5.5): 3656.89
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 667.00
ACD/KOC (pH 7.4): 3656.89
Polar Surface Area: 53 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 290.5±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00165  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.023
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-006  atm-m3/mole
   Group Method:   4.45E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.993E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -3.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9615
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8556  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8982  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7926
   Biowin6 (MITI Non-Linear Model):   0.8645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4037
 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):  0.22 Pa (0.00165 mm Hg)
  Log Koa (Koawin est  ): 8.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  9.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000492 
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  0.00724 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.8668 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.042 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): 0.000791 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1287
      Log Koc:  3.110 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.493E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.287  years  
  Kb Half-Life at pH 7:      62.873  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.070 (BCF = 1175)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2213  hours   (92.19 days)
    Half-Life from Model Lake : 2.428E+004  hours   (1012 days)

 Removal In Wastewater Treatment:
    Total removal:              74.29  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.242           3.01         1000       
   Water     19              360          1000       
   Soil      63.2            720          1000       
   Sediment  17.5            3.24e+003    0          
     Persistence Time: 560 hr

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