ChemSpider 2D Image | Diethyl D-Malate | C8H14O5

Diethyl D-Malate

  • Molecular FormulaC8H14O5
  • Average mass190.194 Da
  • Monoisotopic mass190.084122 Da
  • ChemSpider ID1363665

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Hydroxysuccinate de diéthyle [French] [ACD/IUPAC Name]
7554-28-1 [RN]
Butanedioic acid, 2-hydroxy-, diethyl ester, (2R)- [ACD/Index Name]
Diethyl (2R)-2-hydroxysuccinate [ACD/IUPAC Name]
Diethyl D-Malate
Diethyl-(2R)malat [German] [ACD/IUPAC Name]
(2R)-2-hydroxybutanedioic acid diethyl ester
(2R)-2-hydroxysuccinic acid diethyl ester
(R)-Diethyl 2-hydroxysuccinate
[7554-28-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02093483 [DBID]
ZINC02036910 [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: 281.6±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±6.0 kJ/mol
    Flash Point: 85.0±0.0 °C
    Index of Refraction: 1.446
    Molar Refractivity: 44.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.23
    ACD/LogD (pH 5.5): 0.42
    ACD/BCF (pH 5.5): 1.23
    ACD/KOC (pH 5.5): 40.35
    ACD/LogD (pH 7.4): 0.42
    ACD/BCF (pH 7.4): 1.23
    ACD/KOC (pH 7.4): 40.35
    Polar Surface Area: 73 Å2
    Polarizability: 17.5±0.5 10-24cm3
    Surface Tension: 39.2±3.0 dyne/cm
    Molar Volume: 165.4±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) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00574  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.137e+005
       log Kow used: -0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1553e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.722E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -5.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1641
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2192  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1607  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0933
   Biowin6 (MITI Non-Linear Model):   0.9846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0655
 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):  0.729 Pa (0.00547 mm Hg)
  Log Koa (Koawin est  ): 5.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E-006 
       Octanol/air (Koa) model:  2.8E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000149 
       Mackay model           :  0.000329 
       Octanol/air (Koa) model:  2.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4085 E-12 cm3/molecule-sec
      Half-Life =     1.669 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.028 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000239 (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 :  6.418E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.500  days   
  Kb Half-Life at pH 7:     125.000  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5314  hours   (221.4 days)
    Half-Life from Model Lake : 5.808E+004  hours   (2420 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.85            40.1         1000       
   Water     42.8            360          1000       
   Soil      55.3            720          1000       
   Sediment  0.0788          3.24e+003    0          
     Persistence Time: 437 hr

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