ChemSpider 2D Image | MFCD10569428 | C13H22O6

MFCD10569428

  • Molecular FormulaC13H22O6
  • Average mass274.310 Da
  • Monoisotopic mass274.141632 Da
  • ChemSpider ID5144470

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R,5R)-2,2-Diméthyl-1,3-dioxolane-4,5-dicarboxylate de diisopropyle [French] [ACD/IUPAC Name]
1,3-Dioxolane-4,5-dicarboxylic acid, 2,2-dimethyl-, bis(1-methylethyl) ester, (4R,5R)- [ACD/Index Name]
Diisopropyl (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate [ACD/IUPAC Name]
Diisopropyl-(4R,5R)-2,2-dimethyl-1,3-dioxolan-4,5-dicarboxylat [German] [ACD/IUPAC Name]
MFCD10569428
(+)-trans-4,5-Bis[isopropoxycarbonyl]-2,2-dimethyl-1,3-dioxalan
81327-47-1 [RN]
diisopropyl (2S,3S)-2,3-O-isopropylidenetartrate

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

NCI60_028792 [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: 310.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 130.4±26.5 °C
Index of Refraction: 1.444
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.65
ACD/KOC (pH 5.5): 544.73
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.65
ACD/KOC (pH 7.4): 544.73
Polar Surface Area: 71 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 251.2±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00383  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  45.51
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3541.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.038E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -5.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0867
   Biowin2 (Non-Linear Model)     :   0.2126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6439  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5801
   Biowin6 (MITI Non-Linear Model):   0.3411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3992
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.511 Pa (0.00383 mm Hg)
  Log Koa (Koawin est  ): 8.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E-006 
       Octanol/air (Koa) model:  0.000181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000212 
       Mackay model           :  0.00047 
       Octanol/air (Koa) model:  0.0143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6049 E-12 cm3/molecule-sec
      Half-Life =     0.786 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.434 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000341 (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 :  2.306E-001  L/mol-sec
  Kb Half-Life at pH 8:      34.790  days   
  Kb Half-Life at pH 7:     347.898  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.625 (BCF = 42.22)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.795E+004  hours   (1164 days)
    Half-Life from Model Lake :  3.05E+005  hours   (1.271E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.87  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.188           18.9         1000       
   Water     14.6            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.347           8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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