ChemSpider 2D Image | 3-Methyl-3-butene-1-thiol | C5H10S

3-Methyl-3-butene-1-thiol

  • Molecular FormulaC5H10S
  • Average mass102.198 Da
  • Monoisotopic mass102.050323 Da
  • ChemSpider ID465682

More details:






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

3-Butene-1-thiol, 3-methyl- [ACD/Index Name]
3-Methyl-3-buten-1-thiol [German] [ACD/IUPAC Name]
3-Methyl-3-butene-1-thiol [ACD/IUPAC Name]
3-Méthyl-3-butène-1-thiol [French] [ACD/IUPAC Name]
3-methylbut-3-ene-1-thiol
58156-49-3 [RN]
MFCD30334577

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

Density: 0.9±0.1 g/cm3
Boiling Point: 118.8±19.0 °C at 760 mmHg
Vapour Pressure: 19.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.2±3.0 kJ/mol
Flash Point: 42.5±11.7 °C
Index of Refraction: 1.457
Molar Refractivity: 32.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 29.97
ACD/KOC (pH 5.5): 396.81
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.92
ACD/KOC (pH 7.4): 396.23
Polar Surface Area: 39 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 24.9±3.0 dyne/cm
Molar Volume: 120.0±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  122.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -74.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  615.8
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  429.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-003  atm-m3/mole
   Group Method:   2.74E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.035E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -0.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6989
   Biowin2 (Non-Linear Model)     :   0.8260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9733  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5197
   Biowin6 (MITI Non-Linear Model):   0.6250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6614
 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):  1.73E+003 Pa (13 mm Hg)
  Log Koa (Koawin est  ): 3.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-009 
       Octanol/air (Koa) model:  3.85E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-008 
       Mackay model           :  1.38E-007 
       Octanol/air (Koa) model:  3.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.1456 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.363 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 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 = 1.349 (BCF = 22.31)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.00274 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.248  hours
    Half-Life from Model Lake :      98.38  hours   (4.099 days)

 Removal In Wastewater Treatment:
    Total removal:              53.44  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     2.38  percent
    Total to Air:               51.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.45            2.44         1000       
   Water     38.7            360          1000       
   Soil      59.5            720          1000       
   Sediment  0.351           3.24e+003    0          
     Persistence Time: 168 hr




                    

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