ChemSpider 2D Image | (3aS,4R,6aS,3a'S,4'R,6a'S)-4,4'-Oxybis(2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxole) | C14H22O7

(3aS,4R,6aS,3a'S,4'R,6a'S)-4,4'-Oxybis(2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxole)

  • Molecular FormulaC14H22O7
  • Average mass302.320 Da
  • Monoisotopic mass302.136566 Da
  • ChemSpider ID131635

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3aS,4R,6aS,3a'S,4'R,6a'S)-4,4'-Oxybis(2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol) [German] [ACD/IUPAC Name]
(3aS,4R,6aS,3a'S,4'R,6a'S)-4,4'-Oxybis(2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxole) [ACD/IUPAC Name]
(3aS,4R,6aS,3a'S,4'R,6a'S)-4,4'-Oxybis(2,2-diméthyltétrahydrofuro[3,4-d][1,3]dioxole) [French] [ACD/IUPAC Name]
2,3-O-Isopropylidene-β-L-erythrofuranosyl 2,3-O-isopropylidene-β-L-erythrofuranoside
Furo[3,4-d]-1,3-dioxole, 4,4'-oxybis[tetrahydro-2,2-dimethyl-, (3aS,4R,6aS,3'aS,4'R,6'aS)- [ACD/Index Name]
(3As,4R,6aS)-4-[[(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
120142-89-4 [RN]
2,3-Deie
2,3-Isoprolylideneerthrofuranosyl 2,3-O-isopropylideneerythrofuranoside
Furo(3,4-d)-1,3-dioxole, 4,4'-oxybis(tetrahydro-2,2-dimethyl-, (3aS-(3aα,4α(3'aR*,4'S*,6'aR*),6aα))-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 381.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 155.9±27.8 °C
Index of Refraction: 1.521
Molar Refractivity: 70.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.62
ACD/KOC (pH 5.5): 430.92
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.62
ACD/KOC (pH 7.4): 430.92
Polar Surface Area: 65 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 232.3±5.0 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) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-005  (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):  1.084e+004
       log Kow used: 0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.220E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -13.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.1958
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0461  (months      )
   Biowin4 (Primary Survey Model) :   3.0365  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0740
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9547
 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):  0.0335 Pa (0.000251 mm Hg)
  Log Koa (Koawin est  ): 13.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-005 
       Octanol/air (Koa) model:  23.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00323 
       Mackay model           :  0.00712 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.3862 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.498 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.51E+012  hours   (1.463E+011 days)
    Half-Life from Model Lake :  3.83E+013  hours   (1.596E+012 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       3.35e-009       4.99         1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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