ChemSpider 2D Image | Diethyl 2-butenedioate | C8H12O4

Diethyl 2-butenedioate

  • Molecular FormulaC8H12O4
  • Average mass172.178 Da
  • Monoisotopic mass172.073563 Da
  • ChemSpider ID11701

More details:






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

2-Butènedioate de diéthyle [French] [ACD/IUPAC Name]
2-Butenedioic acid, diethyl ester [ACD/Index Name]
Diethyl 2-butenedioate [ACD/IUPAC Name]
Diethyl-2-butendioat [German] [ACD/IUPAC Name]
141-05-9 [RN]

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

ZINC06660895 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 214.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 93.3±0.0 °C
Index of Refraction: 1.443
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.54
ACD/KOC (pH 5.5): 118.49
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.54
ACD/KOC (pH 7.4): 118.49
Polar Surface Area: 53 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 161.2±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -72.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.178  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  1.5 deg C
    BP  (exp database):  214 deg C
    VP  (exp database):  1.05E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  800.8
       log Kow used: 2.20 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.4e+004 mg/L (30 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15521 mg/L
    Wat Sol (Exper. database match) =  14000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-007  atm-m3/mole
   Group Method:   2.45E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.036E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -5.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0139
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0991  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0572  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9994
   Biowin6 (MITI Non-Linear Model):   0.9678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9256
 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):  14 Pa (0.105 mm Hg)
  Log Koa (Koawin est  ): 7.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-007 
       Octanol/air (Koa) model:  3.9E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-006 
       Mackay model           :  1.71E-005 
       Octanol/air (Koa) model:  0.000312 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2324 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  11.1634 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.045 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   11.498 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): 1.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.9
      Log Koc:  1.038 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.742E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.362  days   
  Kb Half-Life at pH 7:     103.622  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.991 (BCF = 9.784)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.136E+004  hours   (1307 days)
    Half-Life from Model Lake : 3.422E+005  hours   (1.426E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.365           23.2         1000       
   Water     22.4            360          1000       
   Soil      77.1            720          1000       
   Sediment  0.101           3.24e+003    0          
     Persistence Time: 648 hr




                    

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