ChemSpider 2D Image | 3,3-dimethyl-4-thianonane | C10H22S

3,3-dimethyl-4-thianonane

  • Molecular FormulaC10H22S
  • Average mass174.347 Da
  • Monoisotopic mass174.144226 Da
  • ChemSpider ID457998

More details:






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

1-[(2-Methyl-2-butanyl)sulfanyl]pentan [German] [ACD/IUPAC Name]
1-[(2-Methyl-2-butanyl)sulfanyl]pentane [ACD/IUPAC Name]
1-[(2-Méthyl-2-butanyl)sulfanyl]pentane [French] [ACD/IUPAC Name]
3,3-dimethyl-4-thianonane
Pentane, 1-[(1,1-dimethylpropyl)thio]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 210.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.8±3.0 kJ/mol
Flash Point: 73.6±10.8 °C
Index of Refraction: 1.455
Molar Refractivity: 56.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2763.43
ACD/KOC (pH 5.5): 10115.42
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2763.43
ACD/KOC (pH 7.4): 10115.42
Polar Surface Area: 25 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 207.6±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.309  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.284
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.342E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -0.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5890
   Biowin2 (Non-Linear Model)     :   0.6578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9001  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5098
   Biowin6 (MITI Non-Linear Model):   0.5291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0042
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1752
     BioHC Half-Life (days)     :  14.9678

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  37.7 Pa (0.283 mm Hg)
  Log Koa (Koawin est  ): 5.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E-008 
       Octanol/air (Koa) model:  4.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.87E-006 
       Mackay model           :  6.36E-006 
       Octanol/air (Koa) model:  3.48E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4537 E-12 cm3/molecule-sec
      Half-Life =     0.650 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.62E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2221
      Log Koc:  3.347 

 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 = 2.947 (BCF = 885.8)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.00758 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.449  hours
    Half-Life from Model Lake :      126.5  hours   (5.272 days)

 Removal In Wastewater Treatment:
    Total removal:              86.36  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    52.08  percent
    Total to Air:               33.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.08            15.6         1000       
   Water     14.1            360          1000       
   Soil      74.7            720          1000       
   Sediment  9.15            3.24e+003    0          
     Persistence Time: 438 hr




                    

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