ChemSpider 2D Image | Hexyl fumarate | C16H28O4

Hexyl fumarate

  • Molecular FormulaC16H28O4
  • Average mass284.391 Da
  • Monoisotopic mass284.198761 Da
  • ChemSpider ID4436361

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Butènedioate de dihexyle [French] [ACD/IUPAC Name]
1712882 [Beilstein]
19139-31-2 [RN]
242-833-4 [EINECS]
2-Butenedioic acid, dihexyl ester, (2E)- [ACD/Index Name]
6OV1U1VO6 &&E or trans Form
Dihexyl (2E)-but-2-enedioate [ACD/IUPAC Name]
Dihexyl fumarate [ACD/IUPAC Name]
Dihexyl-(2E)-2-butendioat [German] [ACD/IUPAC Name]
Fumaric acid, dihexyl ester
More...

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

6B3O343SS2 [DBID]
AIDS208592 [DBID]
AIDS-208592 [DBID]
UNII:6B3O343SS2 [DBID]
UNII-6B3O343SS2 [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: 359.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 167.4±18.8 °C
Index of Refraction: 1.456
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 5001.10
ACD/KOC (pH 5.5): 15466.21
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 5001.10
ACD/KOC (pH 7.4): 15466.21
Polar Surface Area: 53 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 293.2±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000485  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.08899
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-006  atm-m3/mole
   Group Method:   3.88E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.039E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -4.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1774
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4478  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4335  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0609
   Biowin6 (MITI Non-Linear Model):   0.9734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4980
 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):  0.0647 Pa (0.000485 mm Hg)
  Log Koa (Koawin est  ): 10.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E-005 
       Octanol/air (Koa) model:  0.00336 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00167 
       Mackay model           :  0.0037 
       Octanol/air (Koa) model:  0.212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6957 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  22.6267 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.916 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.673 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1460
      Log Koc:  3.164 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.569E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.211  days   
  Kb Half-Life at pH 7:     122.110  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.516 (BCF = 327.9)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2546  hours   (106.1 days)
    Half-Life from Model Lake : 2.792E+004  hours   (1163 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       0.773           11.4         1000       
   Water     9.58            208          1000       
   Soil      39.1            416          1000       
   Sediment  50.5            1.87e+003    0          
     Persistence Time: 552 hr

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