ChemSpider 2D Image | Diethyl 2-formylsuccinate | C9H14O5

Diethyl 2-formylsuccinate

  • Molecular FormulaC9H14O5
  • Average mass202.204 Da
  • Monoisotopic mass202.084122 Da
  • ChemSpider ID201706

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

2-Formylsuccinate de diéthyle [French] [ACD/IUPAC Name]
5472-38-8 [RN]
Butanedioic acid, 2-formyl-, 1,4-diethyl ester
Butanedioic acid, 2-formyl-, diethyl ester [ACD/Index Name]
Diethyl 2-formylsuccinate [ACD/IUPAC Name]
Diethyl-2-formylsuccinat [German] [ACD/IUPAC Name]
[5472-38-8] [RN]
1,4-diethyl 2-formylbutanedioate
183311-28-6 [RN]
2-Formyl-succinic acid diethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC27890 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 281.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.0±3.0 kJ/mol
    Flash Point: 119.9±24.6 °C
    Index of Refraction: 1.435
    Molar Refractivity: 47.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 4.91
    ACD/KOC (pH 5.5): 107.48
    ACD/LogD (pH 7.4): 0.59
    ACD/BCF (pH 7.4): 1.15
    ACD/KOC (pH 7.4): 25.11
    Polar Surface Area: 70 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 36.2±3.0 dyne/cm
    Molar Volume: 181.8±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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0392  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.294e+004
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0732e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.547E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -7.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2843
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0551  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2106  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3078
   Biowin6 (MITI Non-Linear Model):   0.9961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0553
 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):  5.03 Pa (0.0377 mm Hg)
  Log Koa (Koawin est  ): 7.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97E-007 
       Octanol/air (Koa) model:  1.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.16E-005 
       Mackay model           :  4.77E-005 
       Octanol/air (Koa) model:  0.00111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7673 E-12 cm3/molecule-sec
      Half-Life =     0.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.981 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.056E-002  L/mol-sec
  Kb Half-Life at pH 8:     132.459  days   
  Kb Half-Life at pH 7:       3.627  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.251E+005  hours   (3.854E+004 days)
    Half-Life from Model Lake : 1.009E+007  hours   (4.205E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0206          9.96         1000       
   Water     38.1            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 580 hr

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