ChemSpider 2D Image | Hoffer's chlorosugar | C21H21ClO5

Hoffer's chlorosugar

  • Molecular FormulaC21H21ClO5
  • Average mass388.841 Da
  • Monoisotopic mass388.107758 Da
  • ChemSpider ID89018

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(2R,3S,5R)-5-chloro-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate
2-Deoxy-3,5-bis-O-(4-methylbenzoyl)-α-D-erythro-pentofuranosyl chloride [ACD/IUPAC Name]
2-Desoxy-3,5-bis-O-(4-methylbenzoyl)-α-D-erythro-pentofuranosylchlorid [German] [ACD/IUPAC Name]
4330-21-6 [RN]
Chlorure de 2-désoxy-3,5-bis-O-(4-méthylbenzoyl)-α-D-érythro-pentofuranosyle [French] [ACD/IUPAC Name]
Hoffer's chlorosugar
α-D-erythro-Pentofuranosyl chloride, 2-deoxy-, bis(4-methylbenzoate) [ACD/Index Name]
(2r,3s,5r)-5-chloro-2-(((4-methylbenzoyl)oxy)methyl)tetrahydrofuran-3-yl 4-methylbenzoate
(2R,3S,5S)-5-chloro-2-(((4-methylbenzoyl)oxy)methyl)tetrahydrofuran-3-yl 4-methylbenzoate
[(2R,3S,5R)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 518.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 185.6±29.1 °C
    Index of Refraction: 1.583
    Molar Refractivity: 101.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.23
    ACD/LogD (pH 5.5): 4.79
    ACD/BCF (pH 5.5): 2568.63
    ACD/KOC (pH 5.5): 9599.76
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 2568.63
    ACD/KOC (pH 7.4): 9599.76
    Polar Surface Area: 62 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 50.9±5.0 dyne/cm
    Molar Volume: 303.0±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-008  (Modified Grain method)
    Subcooled liquid VP: 5.67E-007 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):  0.4693
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9269 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.641E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -9.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5614
   Biowin2 (Non-Linear Model)     :   0.8202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4972  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5005
   Biowin6 (MITI Non-Linear Model):   0.0629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5748
 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):  7.56E-005 Pa (5.67E-007 mm Hg)
  Log Koa (Koawin est  ): 13.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0397 
       Octanol/air (Koa) model:  19.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.589 
       Mackay model           :  0.76 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0844 E-12 cm3/molecule-sec
      Half-Life =     0.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4077
      Log Koc:  3.610 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.667E-002  L/mol-sec
  Kb Half-Life at pH 8:     171.903  days   
  Kb Half-Life at pH 7:       4.706  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.801 (BCF = 633.1)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.079E+008  hours   (4.496E+006 days)
    Half-Life from Model Lake : 1.177E+009  hours   (4.905E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.000197        15           1000       
   Water     9.87            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  8.3             8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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