ChemSpider 2D Image | 1-Chloro-1-deoxy-beta-D-fructofuranosyl 4,6-dichloro-4,6-dideoxy-alpha-D-glucopyranoside | C12H19Cl3O8

1-Chloro-1-deoxy-β-D-fructofuranosyl 4,6-dichloro-4,6-dideoxy-α-D-glucopyranoside

  • Molecular FormulaC12H19Cl3O8
  • Average mass397.634 Da
  • Monoisotopic mass396.014557 Da
  • ChemSpider ID8176472
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

1-Chlor-1-desoxy-β-D-fructofuranosyl-4,6-dichlor-4,6-didesoxy-α-D-glucopyranosid [German] [ACD/IUPAC Name]
1-Chloro-1-deoxy-β-D-fructofuranosyl 4,6-dichloro-4,6-dideoxy-α-D-glucopyranoside [ACD/IUPAC Name]
4,6-Dichloro-4,6-didésoxy-α-D-glucopyranoside de 1-chloro-1-désoxy-β-D-fructofuranosyle [French] [ACD/IUPAC Name]
α-D-Glucopyranoside, 1-chloro-1-deoxy-β-D-fructofuranosyl 4,6-dichloro-4,6-dideoxy- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 669.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.6±6.0 kJ/mol
Flash Point: 358.7±31.5 °C
Index of Refraction: 1.604
Molar Refractivity: 80.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.38
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.57
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.57
Polar Surface Area: 129 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 76.6±5.0 dyne/cm
Molar Volume: 234.8±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) =  -1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-014  (Modified Grain method)
    MP  (exp database):  130 deg C
    Subcooled liquid VP: 3.65E-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):  1.176e+005
       log Kow used: -1.84 (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 :   3.99E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.446E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.84  (KowWin est)
  Log Kaw used:  -16.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2083
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6579
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7435
 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):  4.87E-011 Pa (3.65E-013 mm Hg)
  Log Koa (Koawin est  ): 14.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E+004 
       Octanol/air (Koa) model:  217 
   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 =  51.8747 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.474 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    :  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 = 0.500 (BCF = 3.162)
       log Kow used: -1.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.926E+015  hours   (1.219E+014 days)
    Half-Life from Model Lake : 3.192E+016  hours   (1.33E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.25e-006       4.95         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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