ChemSpider 2D Image | l-2,3-O-isopropylidenethreitol | C7H14O4

l-2,3-O-isopropylidenethreitol

  • Molecular FormulaC7H14O4
  • Average mass162.184 Da
  • Monoisotopic mass162.089203 Da
  • ChemSpider ID686679

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

((4R,5R)-2,2-Dimethyl-1,3-dioxolane-4,5-diyl)dimethanol
(-)-2,3-O-Isopropylidene-D-threitol
(4R,5R)-(-)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethanol
(4R,5R)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethanol
(4R,5R)-4,5-Bis(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane
[(4R,5R)-2,2-Dimethyl-1,3-dioxolan-4,5-diyl]dimethanol [German] [ACD/IUPAC Name]
[(4R,5R)-2,2-Dimethyl-1,3-dioxolane-4,5-diyl]dimethanol [ACD/IUPAC Name]
[(4R,5R)-2,2-Diméthyl-1,3-dioxolane-4,5-diyl]diméthanol [French] [ACD/IUPAC Name]
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, (4R,5R)- [ACD/Index Name]
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, (4R-trans)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

241415_ALDRICH [DBID]
59535_FLUKA [DBID]
ZINC00281675 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 335.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 67.1±6.0 kJ/mol
Flash Point: 111.9±20.4 °C
Index of Refraction: 1.443
Molar Refractivity: 38.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.01
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.48
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.48
Polar Surface Area: 59 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 146.4±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000104  (Modified Grain method)
    Subcooled liquid VP: 0.000251 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):  5392
       log Kow used: 1.28 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.116E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -8.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1091
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9312  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7470
   Biowin6 (MITI Non-Linear Model):   0.6627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2246
 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):  0.0335 Pa (0.000251 mm Hg)
  Log Koa (Koawin est  ): 9.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-005 
       Octanol/air (Koa) model:  0.00124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00323 
       Mackay model           :  0.00712 
       Octanol/air (Koa) model:  0.09 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1904 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00517 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.286 (BCF = 1.932)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.052E+006  hours   (3.355E+005 days)
    Half-Life from Model Lake : 8.784E+007  hours   (3.66E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00201         7.98         1000       
   Water     31.8            360          1000       
   Soil      68.1            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 629 hr

Click to predict properties on the Chemicalize site


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