ChemSpider 2D Image | 6-Chloro-6-deoxy-1,2-O-isopropylidene-alpha-D-glucofuranose | C9H15ClO5

6-Chloro-6-deoxy-1,2-O-isopropylidene-α-D-glucofuranose

  • Molecular FormulaC9H15ClO5
  • Average mass238.665 Da
  • Monoisotopic mass238.060806 Da
  • ChemSpider ID2339108

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

6-Chlor-6-desoxy-1,2-O-isopropyliden-α-D-glucofuranose [German] [ACD/IUPAC Name]
6-Chloro-6-deoxy-1,2-O-isopropylidene-α-D-glucofuranose [ACD/IUPAC Name]
6-Chloro-6-désoxy-1,2-O-isopropylidène-α-D-glucofuranose [French] [ACD/IUPAC Name]
α-D-Glucofuranose, 6-chloro-6-deoxy-1,2-O-(1-methylethylidene)- [ACD/Index Name]
1,2-Isopropylidene-6-chloro-deoxyglucofuranose
57569-50-3 [RN]
ICDXG
α-D-Glucofuranose, 6-chloro-6-deoxy-1,2,-O-(1-methylethylidene)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 385.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.4±6.0 kJ/mol
Flash Point: 186.9±26.5 °C
Index of Refraction: 1.508
Molar Refractivity: 52.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.28
ACD/KOC (pH 5.5): 81.44
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.28
ACD/KOC (pH 7.4): 81.44
Polar Surface Area: 68 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 176.0±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-007  (Modified Grain method)
    Subcooled liquid VP: 3.7E-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):  787.1
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.206E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -11.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3860
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5804  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4468
   Biowin6 (MITI Non-Linear Model):   0.0445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1602
 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):  0.000493 Pa (3.7E-006 mm Hg)
  Log Koa (Koawin est  ): 13.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00608 
       Octanol/air (Koa) model:  13.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.18 
       Mackay model           :  0.327 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6185 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.254 (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 = 0.689 (BCF = 4.884)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.219E+010  hours   (1.341E+009 days)
    Half-Life from Model Lake : 3.512E+011  hours   (1.463E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       3.6e-007        7.64         1000       
   Water     26.9            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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