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ChemSpider 2D Image | 7862 | C8H14O5

7862

  • Molecular FormulaC8H14O5
  • Average mass190.194 Da
  • Monoisotopic mass190.084122 Da
  • ChemSpider ID8550693
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R)-[(4S)-2,2-Diméthyl-1,3-dioxolan-4-yl](hydroxy)acétate de méthyle [French] [ACD/IUPAC Name]
(αR,4S)-2,2-Dimethyl-α-hydroxy-1,3-dioxolane-4-acetic acid methyl ester
1,3-Dioxolane-4-acetic acid, α-hydroxy-2,2-dimethyl-, methyl ester, (αR,4S)- [ACD/Index Name]
3,4-O-Isopropylidene-L-threonic acid methyl ester
7862
92973-40-5 [RN]
Methyl (2R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl](hydroxy)acetate [ACD/IUPAC Name]
Methyl 3,4-O-Isopropylidene-L-Threonate
Methyl-(2R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl](hydroxy)acetat [German] [ACD/IUPAC Name]
(R)-methyl 2-((S)-2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
More...

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

392170_ALDRICH [DBID]
59544_FLUKA [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 257.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 57.5±6.0 kJ/mol
Flash Point: 97.1±15.3 °C
Index of Refraction: 1.449
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.53
ACD/KOC (pH 5.5): 47.10
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.53
ACD/KOC (pH 7.4): 47.10
Polar Surface Area: 65 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 162.3±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00067  (Modified Grain method)
    Subcooled liquid VP: 0.0014 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.505e+004
       log Kow used: 0.54 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.046E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -6.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1113
   Biowin2 (Non-Linear Model)     :   0.0441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8496  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7588  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7045
   Biowin6 (MITI Non-Linear Model):   0.6760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1932
 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):  0.187 Pa (0.0014 mm Hg)
  Log Koa (Koawin est  ): 6.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-005 
       Octanol/air (Koa) model:  1.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00058 
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  8.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8420 E-12 cm3/molecule-sec
      Half-Life =     0.539 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.469 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000932 (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 :  5.715E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.037  days   
  Kb Half-Life at pH 7:     140.373  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.162E+004  hours   (1734 days)
    Half-Life from Model Lake : 4.542E+005  hours   (1.892E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.35            12.9         1000       
   Water     39.2            360          1000       
   Soil      60.3            720          1000       
   Sediment  0.0741          3.24e+003    0          
     Persistence Time: 513 hr




                    

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