ChemSpider 2D Image | 2-Benzyl 1-methyl 3,4-O-isopropylidenehexopyranosid-2-ulopyranoside | C17H22O6

2-Benzyl 1-methyl 3,4-O-isopropylidenehexopyranosid-2-ulopyranoside

  • Molecular FormulaC17H22O6
  • Average mass322.353 Da
  • Monoisotopic mass322.141632 Da
  • ChemSpider ID344699

More details:

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

2-Benzyl 1-methyl 3,4-O-isopropylidenehexopyranosid-2-ulopyranoside [ACD/IUPAC Name]
2-Benzyl-1-methyl-3,4-O-isopropylidenhexopyranosid-2-ulopyranosid [German] [ACD/IUPAC Name]
3,4-O-Isopropylidènehexopyranosid-2-ulopyranoside de 2-benzyle et de 1-méthyle [French] [ACD/IUPAC Name]
Hexopyranosid-2-ulopyranoside, 1-methyl 2-(phenylmethyl) 3,4-O-(1-methylethylidene)- [ACD/Index Name]
1-Benzyloxy-9-methoxy-4,4-dimethyl-3,5,8,10-tetraoxa-tricyclo[5.2.2.02,6]undecane

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

AIDS044418 [DBID]
AIDS-044418 [DBID]
NCI60_030271 [DBID]
NSC684149 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 410.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 166.8±28.6 °C
Index of Refraction: 1.558
Molar Refractivity: 81.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1276.28
ACD/KOC (pH 5.5): 5818.83
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1276.28
ACD/KOC (pH 7.4): 5818.83
Polar Surface Area: 55 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 254.3±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-006  (Modified Grain method)
    Subcooled liquid VP: 2.16E-005 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):  363.1
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  794.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.682E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -12.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7299
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0325  (months      )
   Biowin4 (Primary Survey Model) :   3.0222  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0467
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8431
 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):  0.00288 Pa (2.16E-005 mm Hg)
  Log Koa (Koawin est  ): 14.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00104 
       Octanol/air (Koa) model:  102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0363 
       Mackay model           :  0.0769 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.1503 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.209 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0566 (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 = 0.560 (BCF = 3.631)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.09E+011  hours   (1.704E+010 days)
    Half-Life from Model Lake : 4.462E+012  hours   (1.859E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       2.31e-008       2.42         1000       
   Water     31.4            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

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