ChemSpider 2D Image | 4-sec-Butylphenyl 6-chloro-6-deoxy-beta-D-glucopyranoside | C16H23ClO5

4-sec-Butylphenyl 6-chloro-6-deoxy-β-D-glucopyranoside

  • Molecular FormulaC16H23ClO5
  • Average mass330.804 Da
  • Monoisotopic mass330.123413 Da
  • ChemSpider ID166503
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

4-sec-Butylphenyl 6-chloro-6-deoxy-β-D-glucopyranoside [ACD/IUPAC Name]
4-sec-Butylphenyl-6-chlor-6-desoxy-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-Chloro-6-désoxy-β-D-glucopyranoside de 4-sec-butylphényle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 4-(1-methylpropyl)phenyl 6-chloro-6-deoxy- [ACD/Index Name]
(2S,3R,4S,5S,6S)-2-(4-(sec-Butyl)phenoxy)-6-(chloromethyl)tetrahydro-2H-pyran-3,4,5-triol
(2S,3R,4S,5S,6S)-2-(4-Butan-2-ylphenoxy)-6-(chloromethyl)oxane-3,4,5-triol
1-(Cyclohex-3-en-1-yl)ethane-1,2-diol
65558-09-0 [RN]
p-(sec-Butyl)-phenyl-6-chloro-6-deoxy-β-D-glucopyranoside

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

Density: 1.3±0.1 g/cm3
Boiling Point: 497.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 254.5±28.7 °C
Index of Refraction: 1.568
Molar Refractivity: 84.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.62
ACD/KOC (pH 5.5): 383.94
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.62
ACD/KOC (pH 7.4): 383.94
Polar Surface Area: 79 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 257.0±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-012  (Modified Grain method)
    Subcooled liquid VP: 2.86E-010 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):  129
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5026.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-014  atm-m3/mole
   Group Method:   1.17E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.328E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -11.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7941
   Biowin2 (Non-Linear Model)     :   0.3117
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6332  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5942
   Biowin6 (MITI Non-Linear Model):   0.0800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7675
 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):  3.81E-008 Pa (2.86E-010 mm Hg)
  Log Koa (Koawin est  ): 14.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.7 
       Octanol/air (Koa) model:  26.4 
   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 =  81.2172 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.580 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    :  17.62
      Log Koc:  1.246 

 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 = 0.920 (BCF = 8.319)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.723E+010  hours   (1.551E+009 days)
    Half-Life from Model Lake : 4.062E+011  hours   (1.692E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.000998        3.16         1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.0932          8.1e+003     0          
     Persistence Time: 1.47e+003 hr




                    

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