ChemSpider 2D Image | Methyl 3,5-di-O-benzyl-2-chloro-2-deoxy-D-arabinofuranoside | C20H23ClO4

Methyl 3,5-di-O-benzyl-2-chloro-2-deoxy-D-arabinofuranoside

  • Molecular FormulaC20H23ClO4
  • Average mass362.847 Da
  • Monoisotopic mass362.128479 Da
  • ChemSpider ID166795

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

3,5-Di-O-benzyl-2-chloro-2-désoxy-D-arabinofuranoside de méthyle [French] [ACD/IUPAC Name]
D-Arabinofuranoside, methyl 2-chloro-2-deoxy-3,5-bis-O-(phenylmethyl)- [ACD/Index Name]
Methyl 3,5-di-O-benzyl-2-chloro-2-deoxy-D-arabinofuranoside [ACD/IUPAC Name]
Methyl-3,5-di-O-benzyl-2-chlor-2-desoxy-D-arabinofuranosid [German] [ACD/IUPAC Name]
14-(Ethylamino)-2,3,6,7-tetrahydro-1H,5H-benzo[a]quinolizino[1,9-hi]phenoxazin-4-ium [ACD/IUPAC Name]
78246-87-4 [RN]
Methyl-3,5-di-O-benzyl-2-chloro-2-deoxy-D-arabinofuranoside

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 485.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 159.0±28.8 °C
Index of Refraction: 1.567
Molar Refractivity: 98.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 382.60
ACD/KOC (pH 5.5): 2456.59
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 382.60
ACD/KOC (pH 7.4): 2456.59
Polar Surface Area: 37 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 300.6±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-008  (Modified Grain method)
    Subcooled liquid VP: 1.28E-006 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):  13.9
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.525 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-012  atm-m3/mole
   Group Method:   3.38E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.601E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -10.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6699
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2335  (months      )
   Biowin4 (Primary Survey Model) :   3.1944  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2900
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6360
 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):  0.000171 Pa (1.28E-006 mm Hg)
  Log Koa (Koawin est  ): 13.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0176 
       Octanol/air (Koa) model:  2.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.388 
       Mackay model           :  0.584 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0471 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.9
      Log Koc:  2.093 

 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 = 1.618 (BCF = 41.51)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.388E+008  hours   (2.245E+007 days)
    Half-Life from Model Lake : 5.878E+009  hours   (2.449E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       1.89e-005       8.27         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.273           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

Click to predict properties on the Chemicalize site


Advertisement