ChemSpider 2D Image | (+)-Di-tert-butyl L-tartrate | C12H22O6

(+)-Di-tert-butyl L-tartrate

  • Molecular FormulaC12H22O6
  • Average mass262.299 Da
  • Monoisotopic mass262.141632 Da
  • ChemSpider ID8118778

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(+)-Di-tert-butyl L-tartrate
(2R,3R)-2,3-Dihydroxysuccinate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
117384-45-9 [RN]
Bis(2-methyl-2-propanyl) (2R,3R)-2,3-dihydroxysuccinate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-(2R,3R)tartrat [German] [ACD/IUPAC Name]
Butanedioic acid, 2,3-dihydroxy-, bis(1,1-dimethylethyl) ester, (2R,3R)- [ACD/Index Name]
MFCD00192000 [MDL number]
(+)​-​di-​tert-​butyl l-​tartrate
(+)???-???di-???tert-???butyl l-???tartrate
(+)-Di-tert-Butyl-L-tartrate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

420026_ALDRICH [DBID]
95357_FLUKA [DBID]
95359_FLUKA [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: 321.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 65.3±6.0 kJ/mol
Flash Point: 109.2±12.2 °C
Index of Refraction: 1.471
Molar Refractivity: 64.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.79
ACD/KOC (pH 5.5): 106.87
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.79
ACD/KOC (pH 7.4): 106.86
Polar Surface Area: 93 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 229.4±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-005  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  773.5
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6319e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -2.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9206
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7956  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8792  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9779
   Biowin6 (MITI Non-Linear Model):   0.9288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0323
 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):  0.00311 Pa (2.33E-005 mm Hg)
  Log Koa (Koawin est  ): 4.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000966 
       Octanol/air (Koa) model:  3.72E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0337 
       Mackay model           :  0.0717 
       Octanol/air (Koa) model:  2.97E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4617 E-12 cm3/molecule-sec
      Half-Life =     1.655 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0527 (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 :  5.128E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.644  days   
  Kb Half-Life at pH 7:     156.442  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.577 (BCF = 3.779)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       14.5  hours
    Half-Life from Model Lake :        294  hours   (12.25 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                3.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.12            39.7         1000       
   Water     34.9            360          1000       
   Soil      59.8            720          1000       
   Sediment  0.0915          3.24e+003    0          
     Persistence Time: 333 hr

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