ChemSpider 2D Image | (1R,2S,3S,6S,7S,9S)-9-Isopropyl-3,6-dimethyltricyclo[4.3.1.0~3,7~]decane-2-thiol | C15H26S

(1R,2S,3S,6S,7S,9S)-9-Isopropyl-3,6-dimethyltricyclo[4.3.1.03,7]decane-2-thiol

  • Molecular FormulaC15H26S
  • Average mass238.432 Da
  • Monoisotopic mass238.175522 Da
  • ChemSpider ID9485938

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2S,3S,6S,7S,9S)-9-Isopropyl-3,6-dimethyltricyclo[4.3.1.03,7]decan-2-thiol [German] [ACD/IUPAC Name]
(1R,2S,3S,6S,7S,9S)-9-Isopropyl-3,6-dimethyltricyclo[4.3.1.03,7]decane-2-thiol [ACD/IUPAC Name]
(1R,2S,3S,6S,7S,9S)-9-Isopropyl-3,6-diméthyltricyclo[4.3.1.03,7]décane-2-thiol [French] [ACD/IUPAC Name]
1,5-Methano-1H-indene-4-thiol, octahydro-1,3a-dimethyl-6-(1-methylethyl)-, (1S,3aS,4S,5R,6S,7aS)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 294.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 118.4±16.7 °C
Index of Refraction: 1.527
Molar Refractivity: 73.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6262.32
ACD/KOC (pH 5.5): 18167.43
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6258.19
ACD/KOC (pH 7.4): 18155.49
Polar Surface Area: 39 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 34.8±5.0 dyne/cm
Molar Volume: 237.9±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00148  (Modified Grain method)
    Subcooled liquid VP: 0.00417 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):  0.7299
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06818 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.361E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -0.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2662
   Biowin2 (Non-Linear Model)     :   0.0214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2480  (months      )
   Biowin4 (Primary Survey Model) :   3.1969  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2177
   Biowin6 (MITI Non-Linear Model):   0.0410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6388
 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):  0.556 Pa (0.00417 mm Hg)
  Log Koa (Koawin est  ): 5.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.4E-006 
       Octanol/air (Koa) model:  1.17E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000195 
       Mackay model           :  0.000431 
       Octanol/air (Koa) model:  9.33E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.6139 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.543E+004
      Log Koc:  4.549 

 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 = 3.424 (BCF = 2657)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.0118 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.652  hours
    Half-Life from Model Lake :      147.5  hours   (6.146 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    71.52  percent
    Total to Air:               20.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.137           3.54         1000       
   Water     4.33            1.44e+003    1000       
   Soil      67.4            2.88e+003    1000       
   Sediment  28.2            1.3e+004     0          
     Persistence Time: 1.89e+003 hr

Click to predict properties on the Chemicalize site


Advertisement