ChemSpider 2D Image | (−)-Diisopropyl D-tartrate | C10H18O6

(−)-Diisopropyl D-tartrate

  • Molecular FormulaC10H18O6
  • Average mass234.246 Da
  • Monoisotopic mass234.110336 Da
  • ChemSpider ID101254
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(−)-Diisopropyl D-tartrate
(-)-Diisopropyl D-tartrate
(2S,3S)-(-)-Diisopropyl 2,3-dihydroxysuccinate
(2S,3S)-2,3-Dihydroxysuccinate de diisopropyle [French] [ACD/IUPAC Name]
Butanedioic acid, 2,3-dihydroxy-, bis(1-methylethyl) ester, (2S,3S)- [ACD/Index Name]
D-(−)-Tartaric acid diisopropyl ester
Diisopropyl (2S,3S)-2,3-dihydroxysuccinate [ACD/IUPAC Name]
Diisopropyl D-(-)-Tartrate
Diisopropyl D-tartrate

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

95367_FLUKA [DBID]
ZINC01599248 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 268.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.8±6.0 kJ/mol
Flash Point: 109.4±0.0 °C
Index of Refraction: 1.468
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 39.88
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 39.88
Polar Surface Area: 93 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 197.1±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000366  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  275 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6578
       log Kow used: 0.75 (estimated)
       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:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.715E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -2.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3018
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2819  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2266  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8239
   Biowin6 (MITI Non-Linear Model):   0.9123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4636
 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):  0.0512 Pa (0.000384 mm Hg)
  Log Koa (Koawin est  ): 3.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E-005 
       Octanol/air (Koa) model:  8.05E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00211 
       Mackay model           :  0.00467 
       Octanol/air (Koa) model:  6.44E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3352 E-12 cm3/molecule-sec
      Half-Life =     0.867 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00339 (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 :  1.010E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.941  days   
  Kb Half-Life at pH 7:      79.406  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.95  hours
    Half-Life from Model Lake :      378.7  hours   (15.78 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                2.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.71            20.8         1000       
   Water     42.1            208          1000       
   Soil      53.2            416          1000       
   Sediment  0.0765          1.87e+003    0          
     Persistence Time: 211 hr


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