ChemSpider 2D Image | (2R,3R,4S,4aS,8aS)-3,4-Bis(benzyloxy)-2-[(benzyloxy)methyl]-2,3,4,4a,8,8a-hexahydropyrano[3,2-b]pyran | C30H32O5

(2R,3R,4S,4aS,8aS)-3,4-Bis(benzyloxy)-2-[(benzyloxy)methyl]-2,3,4,4a,8,8a-hexahydropyrano[3,2-b]pyran

  • Molecular FormulaC30H32O5
  • Average mass472.572 Da
  • Monoisotopic mass472.224976 Da
  • ChemSpider ID9082081

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,3R,4S,4aS,8aS)-3,4-Bis(benzyloxy)-2-[(benzyloxy)methyl]-2,3,4,4a,8,8a-hexahydropyrano[3,2-b]pyran [ACD/IUPAC Name]
(2R,3R,4S,4aS,8aS)-3,4-Bis(benzyloxy)-2-[(benzyloxy)methyl]-2,3,4,4a,8,8a-hexahydropyrano[3,2-b]pyran [German] [ACD/IUPAC Name]
(2R,3R,4S,4aS,8aS)-3,4-Bis(benzyloxy)-2-[(benzyloxy)méthyl]-2,3,4,4a,8,8a-hexahydropyrano[3,2-b]pyrane [French] [ACD/IUPAC Name]
D-glycero-D-gulo-Non-1-enitol, 1,5:4,8-dianhydro-2,3-dideoxy-6,7,9-tris-O-(phenylmethyl)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 606.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 237.4±31.4 °C
Index of Refraction: 1.608
Molar Refractivity: 136.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 21167.14
ACD/KOC (pH 5.5): 43440.53
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 21167.14
ACD/KOC (pH 7.4): 43440.53
Polar Surface Area: 46 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 393.6±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-012  (Modified Grain method)
    Subcooled liquid VP: 8.38E-010 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):  0.476
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61396 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-015  atm-m3/mole
   Group Method:   3.97E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.147E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -12.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8300
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1775  (months      )
   Biowin4 (Primary Survey Model) :   3.1319  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5865
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2929
 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):  1.12E-007 Pa (8.38E-010 mm Hg)
  Log Koa (Koawin est  ): 16.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.8 
       Octanol/air (Koa) model:  7.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.6223 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3430
      Log Koc:  3.535 

 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 = 2.323 (BCF = 210.2)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.886E+011  hours   (7.857E+009 days)
    Half-Life from Model Lake : 2.057E+012  hours   (8.571E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       5.36e-005       1            1000       
   Water     8.59            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.17            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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