ChemSpider 2D Image | 2-$l^{1}-sulfanyl-2-methyl-propane | C4H9S

2-λ1-sulfanyl-2-methyl-propane

  • Molecular FormulaC4H9S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID10610793

More details:






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

Density:
Boiling Point: 67.0±8.0 °C at 760 mmHg
Vapour Pressure: 160.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.6±3.0 kJ/mol
Flash Point: -11.4±18.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.36
ACD/KOC (pH 5.5): 409.95
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.36
ACD/KOC (pH 7.4): 409.91
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  83.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  168  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -0.5 deg C
    BP  (exp database):  64 deg C
    VP  (exp database):  1.81E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1855
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -0.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5207
   Biowin2 (Non-Linear Model)     :   0.5012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7878  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5127
   Biowin6 (MITI Non-Linear Model):   0.5937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.41E+004 Pa (181 mm Hg)
  Log Koa (Koawin est  ): 2.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-010 
       Octanol/air (Koa) model:  1.36E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-009 
       Mackay model           :  9.94E-009 
       Octanol/air (Koa) model:  1.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0018 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.22E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 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 = 0.947 (BCF = 8.842)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.00611 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.06  hours
    Half-Life from Model Lake :      91.19  hours   (3.8 days)

 Removal In Wastewater Treatment:
    Total removal:              70.90  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.08  percent
    Total to Air:               69.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.63            7.75         1000       
   Water     68.2            360          1000       
   Soil      22.9            720          1000       
   Sediment  0.283           3.24e+003    0          
     Persistence Time: 92.6 hr




                    

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