ChemSpider 2D Image | 2-Norbornanethione, 3,3-dimethyl- | C9H14S

2-Norbornanethione, 3,3-dimethyl-

  • Molecular FormulaC9H14S
  • Average mass154.273 Da
  • Monoisotopic mass154.081619 Da
  • ChemSpider ID515449

More details:

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

2-Norbornanethione, 3,3-dimethyl-
3,3-Dimethylbicyclo[2.2.1]heptan-2-thion [German] [ACD/IUPAC Name]
3,3-Dimethylbicyclo[2.2.1]heptane-2-thione [ACD/IUPAC Name]
3,3-Diméthylbicyclo[2.2.1]heptane-2-thione [French] [ACD/IUPAC Name]
33312-98-0 [RN]
Bicyclo[2.2.1]heptane-2-thione, 3,3-dimethyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 206.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 78.6±22.6 °C
Index of Refraction: 1.549
Molar Refractivity: 46.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.86
ACD/KOC (pH 5.5): 495.47
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.86
ACD/KOC (pH 7.4): 495.47
Polar Surface Area: 32 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 40.5±5.0 dyne/cm
Molar Volume: 146.8±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0108  (Modified Grain method)
    Subcooled liquid VP: 0.0165 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):  592.9
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.698E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  0.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4902
   Biowin2 (Non-Linear Model)     :   0.2880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6461  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4057
   Biowin6 (MITI Non-Linear Model):   0.2613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0616
 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):  2.2 Pa (0.0165 mm Hg)
  Log Koa (Koawin est  ): 1.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  1.91E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-005 
       Mackay model           :  0.000109 
       Octanol/air (Koa) model:  1.53E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6794 E-12 cm3/molecule-sec
      Half-Life =     1.883 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.92E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.59
      Log Koc:  1.980 

 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 = 1.183 (BCF = 15.23)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.0885 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.276  hours
    Half-Life from Model Lake :      118.1  hours   (4.919 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.18  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.96  percent
    Total to Air:               96.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       29.2            45.2         1000       
   Water     67.3            900          1000       
   Soil      3.01            1.8e+003     1000       
   Sediment  0.504           8.1e+003     0          
     Persistence Time: 116 hr

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