ChemSpider 2D Image | (S)-(+)-Solketal | C6H12O3

(S)-(+)-Solketal

  • Molecular FormulaC6H12O3
  • Average mass132.158 Da
  • Monoisotopic mass132.078644 Da
  • ChemSpider ID643197
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(S)-(+)-Solketal
(+)-2,3-O-Isopropylidene-sn-glycerol
(S)-(+)-(2,2-Dimethyl-1,3-dioxolan-4-yl)methanol
(S)-(+)-1,2-Isopropylideneglycerol
(S)-(+)-2,2-Dimethyl-1,3-dioxolane-4-methanol
(S)-(+)-2,3-O-Isopropylideneglcerol
(S)-(+)-2,3-O-Isopropylideneglycerol
(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
(S)-2,2-Dimethyl-[1,3]-dioxolan-4-yl)methanol
(S)-2,2-Dimethyl-1,3-dioxolane-4-methanol
More...

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

237744_ALDRICH [DBID]
241806_ALDRICH [DBID]
59445_FLUKA [DBID]
MFCD00003213 [DBID]
MFCD00063239 [DBID]
ZINC00155397 [DBID]
ZINC00155398 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 188.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.7 mmHg at 25°C
Enthalpy of Vaporization: 49.4±6.0 kJ/mol
Flash Point: 80.0±0.0 °C
Index of Refraction: 1.424
Molar Refractivity: 32.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.31
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.31
Polar Surface Area: 39 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 127.8±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0647  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  82 @ 10 mm Hg deg C
    VP  (exp database):  1.07E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.549e+004
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8375e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.170E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -7.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0353
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8376  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6331
   Biowin6 (MITI Non-Linear Model):   0.6165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0936
 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):  1.43E+004 Pa (107 mm Hg)
  Log Koa (Koawin est  ): 8.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-010 
       Octanol/air (Koa) model:  3.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.6E-009 
       Mackay model           :  1.68E-008 
       Octanol/air (Koa) model:  0.00294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0562 E-12 cm3/molecule-sec
      Half-Life =     0.508 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.22E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.125 (BCF = 1.333)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.524E+005  hours   (1.468E+004 days)
    Half-Life from Model Lake : 3.844E+006  hours   (1.602E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0412          12.2         1000       
   Water     34.2            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 602 hr




                    

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