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ChemSpider 2D Image | Diethyl tartrate | C8H14O6

Diethyl tartrate

  • Molecular FormulaC8H14O6
  • Average mass206.193 Da
  • Monoisotopic mass206.079041 Da
  • ChemSpider ID13871489

More details:






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

201-783-3 [EINECS]
2OVYQYQVO2 [WLN]
57968-71-5 [RN]
Butanedioic acid, 2,3-dihydroxy-, diethyl ester [ACD/Index Name]
Diethyl tartarate [ACD/IUPAC Name]
Diethyl tartrate [ACD/IUPAC Name]
Diethyltartrat [German] [ACD/IUPAC Name]
Tartrate de diéthyle [French] [ACD/IUPAC Name]
1,4-diethyl 2,3-dihydroxybutanedioate
More...

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

NSC 44808 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 280.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.2±6.0 kJ/mol
Flash Point: 93.3±0.0 °C
Index of Refraction: 1.471
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.54
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.54
Polar Surface Area: 93 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 163.3±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) =  -0.08
    Log Kow (Exper. database match) =  -0.29
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000259  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  17 deg C
    BP  (exp database):  280 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.192e+004
       log Kow used: -0.29 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.771E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (exp database)
  Log Kaw used:  -3.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3152
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3439  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2671  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1068
   Biowin6 (MITI Non-Linear Model):   0.9848
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0065
 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):  0.0368 Pa (0.000276 mm Hg)
  Log Koa (Koawin est  ): 2.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E-005 
       Octanol/air (Koa) model:  1.29E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00294 
       Mackay model           :  0.00648 
       Octanol/air (Koa) model:  1.04E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7814 E-12 cm3/molecule-sec
      Half-Life =     1.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00471 (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 :  1.344E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.968  days   
  Kb Half-Life at pH 7:      59.683  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.29 (expkow database)

 Volatilization from Water:
    Henry LC:  2.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      36.79  hours   (1.533 days)
    Half-Life from Model Lake :      521.8  hours   (21.74 days)

 Removal In Wastewater Treatment:
    Total removal:               3.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.4             29.2         1000       
   Water     43.1            208          1000       
   Soil      51.5            416          1000       
   Sediment  0.0749          1.87e+003    0          
     Persistence Time: 220 hr




                    

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