ChemSpider 2D Image | (1S)-1,5-Anhydro-3,4,6-tri-O-benzyl-1-propyl-D-glucitol | C30H36O5

(1S)-1,5-Anhydro-3,4,6-tri-O-benzyl-1-propyl-D-glucitol

  • Molecular FormulaC30H36O5
  • Average mass476.604 Da
  • Monoisotopic mass476.256287 Da
  • ChemSpider ID8989753

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-3,4,6-tri-O-benzyl-1-propyl-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-3,4,6-tri-O-benzyl-1-propyl-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-3,4,6-tri-O-benzyl-1-propyl-D-glucitol [French] [ACD/IUPAC Name]
4,8-anhydro-6,7,9-tri-O-benzyl-1,2,3-trideoxy-D-glycero-D-gulo-nonitol
D-glycero-D-gulo-Nonitol, 4,8-anhydro-1,2,3-trideoxy-6,7,9-tris-O-(phenylmethyl)- [ACD/Index Name]
(2S,3S,4R,5R,6R)-4,5-bis(benzyloxy)-6-(benzyloxymethyl)-2-propyl-tetrahydro-2H-pyran-3-ol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL445068/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 609.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 322.5±31.5 °C
Index of Refraction: 1.588
Molar Refractivity: 138.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.46
ACD/LogD (pH 5.5): 6.62
ACD/BCF (pH 5.5): 63421.30
ACD/KOC (pH 5.5): 95284.24
ACD/LogD (pH 7.4): 6.62
ACD/BCF (pH 7.4): 63421.23
ACD/KOC (pH 7.4): 95284.13
Polar Surface Area: 57 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 410.4±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-015  (Modified Grain method)
    Subcooled liquid VP: 8.12E-013 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):  0.1102
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4606 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-017  atm-m3/mole
   Group Method:   7.22E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.736E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -15.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3258
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3372  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2653  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3717
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6634
 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):  1.08E-010 Pa (8.12E-013 mm Hg)
  Log Koa (Koawin est  ): 20.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E+004 
       Octanol/air (Koa) model:  9.75E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.3916 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1638
      Log Koc:  3.214 

 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 = 3.332 (BCF = 2150)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.195E+014  hours   (4.977E+012 days)
    Half-Life from Model Lake : 1.303E+015  hours   (5.43E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.000108        2.08         1000       
   Water     6.89            900          1000       
   Soil      66.9            1.8e+003     1000       
   Sediment  26.2            8.1e+003     0          
     Persistence Time: 2.45e+003 hr

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