ChemSpider 2D Image | 3,5,5-trimethyl-4-thiaheptane | C9H20S

3,5,5-trimethyl-4-thiaheptane

  • Molecular FormulaC9H20S
  • Average mass160.320 Da
  • Monoisotopic mass160.128571 Da
  • ChemSpider ID458093

More details:






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

2-(sec-Butylsulfanyl)-2-methylbutan [German] [ACD/IUPAC Name]
2-(sec-Butylsulfanyl)-2-methylbutane [ACD/IUPAC Name]
2-(sec-Butylsulfanyl)-2-méthylbutane [French] [ACD/IUPAC Name]
3,5,5-trimethyl-4-thiaheptane
Butane, 2-methyl-2-[(1-methylpropyl)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: 181.8±8.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 49.5±10.8 °C
Index of Refraction: 1.452
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 448.20
ACD/KOC (pH 5.5): 2751.22
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 448.20
ACD/KOC (pH 7.4): 2751.22
Polar Surface Area: 25 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 26.2±3.0 dyne/cm
Molar Volume: 191.5±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.66
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.741E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -0.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4873
   Biowin2 (Non-Linear Model)     :   0.2707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3530
   Biowin6 (MITI Non-Linear Model):   0.3000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0099
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1701
     BioHC Half-Life (days)     :  14.7930

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  187 Pa (1.4 mm Hg)
  Log Koa (Koawin est  ): 4.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-008 
       Octanol/air (Koa) model:  1.56E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-007 
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  1.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4464 E-12 cm3/molecule-sec
      Half-Life =     0.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1058
      Log Koc:  3.024 

 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 = 2.513 (BCF = 325.5)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.00571 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.422  hours
    Half-Life from Model Lake :      121.7  hours   (5.07 days)

 Removal In Wastewater Treatment:
    Total removal:              76.95  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    28.08  percent
    Total to Air:               48.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.17            10.9         1000       
   Water     11              900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  3.86            8.1e+003     0          
     Persistence Time: 727 hr




                    

Click to predict properties on the Chemicalize site






Advertisement