ChemSpider 2D Image | Diallyl (2E)-2-butenedioate | C10H12O4

Diallyl (2E)-2-butenedioate

  • Molecular FormulaC10H12O4
  • Average mass196.200 Da
  • Monoisotopic mass196.073563 Da
  • ChemSpider ID4511334
  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Butènedioate de diallyle [French] [ACD/IUPAC Name]
220-549-1 [EINECS]
2-Butenedioic acid, di-2-propen-1-yl ester, (2E)- [ACD/Index Name]
Diallyl (2E)-2-butenedioate [ACD/IUPAC Name]
Diallyl (2E)-but-2-enedioate
Diallyl-(2E)-2-butendioat [German] [ACD/IUPAC Name]
Fumaric acid, diallyl ester
Fumaric acid, diallyl ester (8CI)
(E)-but-2-enedioic acid diallyl ester
2807-54-7 [RN]

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

AI3-06585 [DBID]
MFCD00014950 [DBID]
NSC 32641 [DBID]
NSC32641 [DBID]
ZINC04404455 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 263.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 124.6±20.2 °C
Index of Refraction: 1.470
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.93
ACD/KOC (pH 5.5): 296.35
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.93
ACD/KOC (pH 7.4): 296.35
Polar Surface Area: 53 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 184.4±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0819  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  108-110 @ 3 mm Hg deg C
    VP  (exp database):  6.83E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  151.2
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1596.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-007  atm-m3/mole
   Group Method:   2.56E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.398E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -5.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0025
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0460  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0226  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9642
   Biowin6 (MITI Non-Linear Model):   0.9448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6436
 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):  0.911 Pa (0.00683 mm Hg)
  Log Koa (Koawin est  ): 7.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E-006 
       Octanol/air (Koa) model:  2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000119 
       Mackay model           :  0.000263 
       Octanol/air (Koa) model:  0.00159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4978 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  63.4288 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.054 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.024 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.487500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.575000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    11.057 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    10.681 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000191 (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 :  2.221E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.612  days   
  Kb Half-Life at pH 7:      36.120  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.537 (BCF = 34.42)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.204E+004  hours   (1335 days)
    Half-Life from Model Lake : 3.496E+005  hours   (1.457E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.93  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       0.18            2.99         1000       
   Water     22.2            360          1000       
   Soil      77.3            720          1000       
   Sediment  0.309           3.24e+003    0          
     Persistence Time: 547 hr


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