ChemSpider 2D Image | (1S)-(-)-10-Mercaptoisoborneol | C10H18OS

(1S)-(-)-10-Mercaptoisoborneol

  • Molecular FormulaC10H18OS
  • Average mass186.314 Da
  • Monoisotopic mass186.107834 Da
  • ChemSpider ID9205710

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S)-(-)-10-Mercaptoisoborneol
(1S,2R,4R)-7,7-Dimethyl-1-(sulfanylmethyl)bicyclo[2.2.1]heptan-2-ol [ACD/IUPAC Name]
(1S,2R,4R)-7,7-Dimethyl-1-(sulfanylmethyl)bicyclo[2.2.1]heptan-2-ol [German] [ACD/IUPAC Name]
(1S,2R,4R)-7,7-Diméthyl-1-(sulfanylméthyl)bicyclo[2.2.1]heptan-2-ol [French] [ACD/IUPAC Name]
71242-58-5 [RN]
Bicyclo[2.2.1]heptan-2-ol, 1-(mercaptomethyl)-7,7-dimethyl-, (1S,2R,4R)- [ACD/Index Name]
(1R,3R,4S)-7,7-dimethyl-4-(sulfanylmethyl)bicyclo[2.2.1]heptan-3-ol
(1S)-1-(Mercaptomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
(1S,2R,4R)-7,7-dimethyl-1-(sulfanylmethyl)norbornan-2-ol
[71242-58-5] [RN]
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 270.4±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±6.0 kJ/mol
    Flash Point: 117.3±19.8 °C
    Index of Refraction: 1.543
    Molar Refractivity: 53.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.68
    ACD/KOC (pH 5.5): 626.19
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.63
    ACD/KOC (pH 7.4): 625.61
    Polar Surface Area: 59 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 170.5±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000355  (Modified Grain method)
    Subcooled liquid VP: 0.000801 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):  210.3
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  223.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-007  atm-m3/mole
   Group Method:   2.03E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.138E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -5.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4497
   Biowin2 (Non-Linear Model)     :   0.1229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5232  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5885
   Biowin6 (MITI Non-Linear Model):   0.4671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1139
 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):  0.107 Pa (0.000801 mm Hg)
  Log Koa (Koawin est  ): 7.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-005 
       Octanol/air (Koa) model:  1.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00101 
       Mackay model           :  0.00224 
       Octanol/air (Koa) model:  0.00127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7016 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.7
      Log Koc:  2.052 

 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 = 1.452 (BCF = 28.33)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.937E+004  hours   (1640 days)
    Half-Life from Model Lake : 4.296E+005  hours   (1.79E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.0917          4.87         1000       
   Water     16.6            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.246           8.1e+003     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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