ChemSpider 2D Image | (6S)-3,4,5-Tri-O-acetyl-6-allyl-2,6-anhydro-1-deoxy-D-galactitol | C15H22O7

(6S)-3,4,5-Tri-O-acetyl-6-allyl-2,6-anhydro-1-deoxy-D-galactitol

  • Molecular FormulaC15H22O7
  • Average mass314.331 Da
  • Monoisotopic mass314.136566 Da
  • ChemSpider ID9155139

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(6S)-3,4,5-Tri-O-acetyl-6-allyl-2,6-anhydro-1-deoxy-D-galactitol [ACD/IUPAC Name]
(6S)-3,4,5-Tri-O-acetyl-6-allyl-2,6-anhydro-1-desoxy-D-galactitol [German] [ACD/IUPAC Name]
(6S)-3,4,5-Tri-O-acétyl-6-allyl-2,6-anhydro-1-désoxy-D-galactitol [French] [ACD/IUPAC Name]
L-glycero-D-galacto-Non-8-enitol, 2,6-anhydro-1,7,8,9-tetradeoxy-, triacetate [ACD/Index Name]
Acetic acid (2S,3R,4R,5R,6S)-3,5-diacetoxy-2-allyl-6-methyl-tetrahydro-pyran-4-yl ester
MFCD11500891

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

Density: 1.2±0.1 g/cm3
Boiling Point: 352.9±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 150.4±24.9 °C
Index of Refraction: 1.475
Molar Refractivity: 76.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 28.97
ACD/KOC (pH 5.5): 387.36
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 28.97
ACD/KOC (pH 7.4): 387.36
Polar Surface Area: 88 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 38.9±5.0 dyne/cm
Molar Volume: 271.2±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000186  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  519.2
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2755.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-012  atm-m3/mole
   Group Method:   1.20E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.482E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -9.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7731
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9165  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0714  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9415
   Biowin6 (MITI Non-Linear Model):   0.6520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7788
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0248 Pa (0.000186 mm Hg)
  Log Koa (Koawin est  ): 11.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000121 
       Octanol/air (Koa) model:  0.0555 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00435 
       Mackay model           :  0.00958 
       Octanol/air (Koa) model:  0.816 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.2902 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.728 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00697 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  156.6
      Log Koc:  2.195 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.725E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.442  days   
  Kb Half-Life at pH 7:     294.416  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.463 (BCF = 2.903)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.966E+008  hours   (1.236E+007 days)
    Half-Life from Model Lake : 3.235E+009  hours   (1.348E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       7.34e-005       3            1000       
   Water     29              360          1000       
   Soil      70.9            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 653 hr

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