ChemSpider 2D Image | Divinyl adipate | C10H14O4

Divinyl adipate

  • Molecular FormulaC10H14O4
  • Average mass198.216 Da
  • Monoisotopic mass198.089203 Da
  • ChemSpider ID18838

More details:

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

1,6-diethenyl hexanedioate
223-792-1 [EINECS]
4074-90-2 [RN]
Adipate de divinyle [French] [ACD/IUPAC Name]
ADIPIC ACID DIVINYL ESTER
Divinyl adipate [ACD/IUPAC Name]
Divinyladipat [German] [ACD/IUPAC Name]
Hexanedioic acid, diethenyl ester [ACD/Index Name]
Hexanedioic acid, diethenyl ester (9CI)
[4074-90-2] [RN]
More...

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

D145740345 [DBID]
BRN 1785196 [DBID]
UNII:D145740345 [DBID]
UNII-D145740345 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1330 (estimated with error: 47) NIST Spectra mainlib_232324, replib_313308

    • Retention Index (Normal Alkane):

      1295 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 4074902; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 261.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 122.2±21.0 °C
Index of Refraction: 1.451
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.10
ACD/KOC (pH 5.5): 308.72
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.10
ACD/KOC (pH 7.4): 308.72
Polar Surface Area: 53 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 190.8±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.11  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  724.1
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  729.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-005  atm-m3/mole
   Group Method:   8.48E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.962E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -2.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0015
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0415  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0197  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0447
   Biowin6 (MITI Non-Linear Model):   0.9730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8426
 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):  13.7 Pa (0.103 mm Hg)
  Log Koa (Koawin est  ): 4.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-007 
       Octanol/air (Koa) model:  1.75E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-006 
       Mackay model           :  1.75E-005 
       Octanol/air (Koa) model:  1.4E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.1384 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.286 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 1.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.09
      Log Koc:  1.569 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.671E-001  L/mol-sec
  Kb Half-Life at pH 8:      30.030  days   
  Kb Half-Life at pH 7:     300.298  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.914 (BCF = 8.208)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      973.5  hours   (40.56 days)
    Half-Life from Model Lake : 1.074E+004  hours   (447.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.464           4.32         1000       
   Water     30.6            360          1000       
   Soil      68.8            720          1000       
   Sediment  0.121           3.24e+003    0          
     Persistence Time: 426 hr

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