ChemSpider 2D Image | 1,5:2,3-Dianhydro-4,6-O-benzylidene-D-allitol | C13H14O4

1,5:2,3-Dianhydro-4,6-O-benzylidene-D-allitol

  • Molecular FormulaC13H14O4
  • Average mass234.248 Da
  • Monoisotopic mass234.089203 Da
  • ChemSpider ID9032661

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1aS,3aR,6R,7aR,7bS)-6-phenylhexahydrooxireno[2',3':4,5]pyrano[3,2-d][1,3]dioxine
1,5:2,3-Dianhydro-4,6-O-benzyliden-D-allitol [German] [ACD/IUPAC Name]
1,5:2,3-Dianhydro-4,6-O-benzylidene-D-allitol [ACD/IUPAC Name]
1,5:2,3-Dianhydro-4,6-O-benzylidène-D-allitol [French] [ACD/IUPAC Name]
92283-88-0 [RN]
D-Allitol, 1,5:2,3-dianhydro-4,6-O-(phenylmethylene)- [ACD/Index Name]
1,5:2,3-Dianhydro-4,6-O-[(R)-phenylmethylene]-D-allitol
1,5-2,3-DIANHYDRO-4,6-O-BENZYLIDENE-D-ALLITOL
109428-30-0 [RN]
MFCD19381788
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 369.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 156.9±33.3 °C
    Index of Refraction: 1.552
    Molar Refractivity: 59.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 45.63
    ACD/KOC (pH 5.5): 536.22
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 45.63
    ACD/KOC (pH 7.4): 536.22
    Polar Surface Area: 40 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 185.5±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) =  -0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000461 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):  3.396e+004
       log Kow used: -0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.532E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (KowWin est)
  Log Kaw used:  -9.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6253
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6688  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4757  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1417
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5010
 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):  0.0615 Pa (0.000461 mm Hg)
  Log Koa (Koawin est  ): 9.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.88E-005 
       Octanol/air (Koa) model:  0.00149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00176 
       Mackay model           :  0.00389 
       Octanol/air (Koa) model:  0.106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.2654 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00282 (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 Ka (acid-catalyzed) at 25 deg C :  1.551E-003  L/mol-sec
  Ka Half-Life at pH 7:     141.603  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.667E+008  hours   (1.111E+007 days)
    Half-Life from Model Lake : 2.909E+009  hours   (1.212E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.69e-005       4.12         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

    Click to predict properties on the Chemicalize site


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