ChemSpider 2D Image | Heptyl thioglucoside | C13H26O5S

Heptyl thioglucoside

  • Molecular FormulaC13H26O5S
  • Average mass294.408 Da
  • Monoisotopic mass294.150085 Da
  • ChemSpider ID571166

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-Thio-β-D-glucopyranoside d'heptyle [French] [ACD/IUPAC Name]
85618-20-8 [RN]
Heptyl 1-thio-β-D-glucopyranoside [ACD/IUPAC Name]
Heptyl b-D-thioglucopyranoside
Heptyl thioglucoside
Heptyl-1-thio-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Heptyl-β-D-1-thioglucopyranoside
MFCD00043236 [MDL number]
n-Heptyl β-D-thioglucoside
n-Heptyl β-D-thioglucopyranoside
More...

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

6057483 [DBID]
39489_FLUKA [DBID]
H3264_SIGMA [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 479.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±6.0 kJ/mol
    Flash Point: 244.1±28.7 °C
    Index of Refraction: 1.552
    Molar Refractivity: 76.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 8.42
    ACD/KOC (pH 5.5): 159.94
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 8.42
    ACD/KOC (pH 7.4): 159.94
    Polar Surface Area: 115 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 56.5±5.0 dyne/cm
    Molar Volume: 237.7±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) =  0.79
    Log Kow (Exper. database match) =  1.50
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-011  (Modified Grain method)
    Subcooled liquid VP: 5.5E-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):  692.9
       log Kow used: 1.50 (expkow database)
       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 :   1.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.945E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (exp database)
  Log Kaw used:  -12.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0034
   Biowin2 (Non-Linear Model)     :   0.8473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4781  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2001  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8908
   Biowin6 (MITI Non-Linear Model):   0.5780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0918
 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):  7.33E-008 Pa (5.5E-010 mm Hg)
  Log Koa (Koawin est  ): 13.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.9 
       Octanol/air (Koa) model:  12.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.4668 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  14.65
      Log Koc:  1.166 

 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 = 0.455 (BCF = 2.851)
       log Kow used: 1.50 (expkow database)

 Volatilization from Water:
    Henry LC:  1.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.481E+010  hours   (2.701E+009 days)
    Half-Life from Model Lake :  7.07E+011  hours   (2.946E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  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       0.000964        1.39         1000       
   Water     27.1            208          1000       
   Soil      72.8            416          1000       
   Sediment  0.0601          1.87e+003    0          
     Persistence Time: 418 hr

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