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ChemSpider 2D Image | MFCD00065144 | C20H36O4

MFCD00065144

  • Molecular FormulaC20H36O4
  • Average mass340.497 Da
  • Monoisotopic mass340.261353 Da
  • ChemSpider ID4521171
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Butènedioate de bis(2-éthylhexyle) [French] [ACD/IUPAC Name]
141-02-6 [RN]
205-448-2 [EINECS]
2-Butenedioic acid, bis(2-ethylhexyl) ester, (2E)- [ACD/Index Name]
Bis(2-ethylhexyl) (2E)-2-butenedioate [ACD/IUPAC Name]
Bis(2-ethylhexyl) (2E)-but-2-enedioate
BIS-(2-ETHYLHEXYL) FUMARATE
Bis(2-ethylhexyl)-(2E)-2-butendioat [German] [ACD/IUPAC Name]
DIETHYLHEXYL FUMARATE
MFCD00065144
More...

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

19Q90W09ES [DBID]
UNII:19Q90W09ES [DBID]
AI3-17415 [DBID]
BRN 1729134 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 409.8±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 190.4±19.6 °C
Index of Refraction: 1.458
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 7.69
ACD/LogD (pH 5.5): 6.81
ACD/BCF (pH 5.5): 87995.68
ACD/KOC (pH 5.5): 120455.01
ACD/LogD (pH 7.4): 6.81
ACD/BCF (pH 7.4): 87995.68
ACD/KOC (pH 7.4): 120455.01
Polar Surface Area: 53 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 360.0±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) =  7.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00195  (Modified Grain method)
    MP  (exp database):  -10 deg C
    BP  (exp database):  300 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001167
       log Kow used: 7.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-006  atm-m3/mole
   Group Method:   2.23E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.487E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.94  (KowWin est)
  Log Kaw used:  -3.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1507
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3238  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3525  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7934
   Biowin6 (MITI Non-Linear Model):   0.8603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0072
 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):  0.26 Pa (0.00195 mm Hg)
  Log Koa (Koawin est  ): 11.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-005 
       Octanol/air (Koa) model:  0.0714 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000417 
       Mackay model           :  0.000922 
       Octanol/air (Koa) model:  0.851 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7220 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  29.6530 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.469 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.328 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): 0.000669 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.43E+004
      Log Koc:  4.155 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.220E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.009  days   
  Kb Half-Life at pH 7:     190.087  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.020 (BCF = 104.7)
       log Kow used: 7.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      486.4  hours   (20.27 days)
    Half-Life from Model Lake :       5460  hours   (227.5 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.54            8.69         1000       
   Water     5.75            208          1000       
   Soil      30              416          1000       
   Sediment  63.7            1.87e+003    0          
     Persistence Time: 675 hr




                    

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