Found 193 results

Search term: MF = 'C_{27}H_{32}O_{5}'
ChemSpider 2D Image | 3,4,6-Tri-O-benzyl-2-deoxy-D-arabino-hexitol | C27H32O5

3,4,6-Tri-O-benzyl-2-deoxy-D-arabino-hexitol

  • Molecular FormulaC27H32O5
  • Average mass436.540 Da
  • Monoisotopic mass436.224976 Da
  • ChemSpider ID10019048

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3,4,6-Tri-O-benzyl-2-deoxy-D-arabino-hexitol [ACD/IUPAC Name]
3,4,6-Tri-O-benzyl-2-desoxy-D-arabino-hexitol [German] [ACD/IUPAC Name]
3,4,6-Tri-O-benzyl-2-désoxy-D-arabino-hexitol [French] [ACD/IUPAC Name]
D-arabino-Hexitol, 2-deoxy-3,4,6-tris-O-(phenylmethyl)- [ACD/Index Name]
(3R,4R,5R)-3,4,6-Tris(benzyloxy)hexane-1,5-diol
132732-60-6 [RN]
911141-03-2 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 607.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 321.2±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 125.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1320.22
ACD/KOC (pH 5.5): 5961.52
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1320.21
ACD/KOC (pH 7.4): 5961.51
Polar Surface Area: 68 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 374.4±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-015  (Modified Grain method)
    Subcooled liquid VP: 8.59E-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):  0.4498
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-016  atm-m3/mole
   Group Method:   8.68E-024  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.466E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -13.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1994
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5944  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3075
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8886
 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):  1.15E-010 Pa (8.59E-013 mm Hg)
  Log Koa (Koawin est  ): 18.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E+004 
       Octanol/air (Koa) model:  2.9E+005 
   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 =  90.4290 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.419 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    :  148.2
      Log Koc:  2.171 

 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 = 1.900 (BCF = 79.49)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.566E+012  hours   (1.486E+011 days)
    Half-Life from Model Lake : 3.891E+013  hours   (1.621E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.00383         2.84         1000       
   Water     10.8            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  4.25            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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