ChemSpider 2D Image | 4,5-Dihydro-5-methyl-3-thiophenethiol | C5H8S2

4,5-Dihydro-5-methyl-3-thiophenethiol

  • Molecular FormulaC5H8S2
  • Average mass132.247 Da
  • Monoisotopic mass132.006744 Da
  • ChemSpider ID15411781

More details:

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

26486-15-7 [RN]
3-Thiophenethiol, 4,5-dihydro-5-methyl- [ACD/Index Name]
4,5-Dihydro-5-methyl-3-thiophenethiol
5-Methyl-4,5-dihydro-3-thiophenethiol [ACD/IUPAC Name]
5-Méthyl-4,5-dihydro-3-thiophènethiol [French] [ACD/IUPAC Name]
5-Methyl-4,5-dihydro-3-thiophenthiol [German] [ACD/IUPAC Name]
4-Mercapto-2-methyl-2,3-dihydrothiophene
5-methyl-4,5-dihydrothiophene-3-thiol
MFCD28338567

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

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

Density: 1.2±0.0 g/cm3
Boiling Point: 202.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.0 mmHg at 25°C
Enthalpy of Vaporization: 42.1±0.0 kJ/mol
Flash Point: 76.3±0.0 °C
Index of Refraction: 1.590
Molar Refractivity: 38.7±0.0 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.20
ACD/KOC (pH 5.5): 244.02
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.06
ACD/KOC (pH 7.4): 209.67
Polar Surface Area: 64 Å2
Polarizability: 15.3±0.0 10-24cm3
Surface Tension: 39.8±0.0 dyne/cm
Molar Volume: 114.6±0.0 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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.394  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  986.2
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1241.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.952E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -2.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6846
   Biowin2 (Non-Linear Model)     :   0.7560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9069  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3575
   Biowin6 (MITI Non-Linear Model):   0.2429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6024
 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):  48 Pa (0.36 mm Hg)
  Log Koa (Koawin est  ): 4.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E-008 
       Octanol/air (Koa) model:  4.99E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.26E-006 
       Mackay model           :  5E-006 
       Octanol/air (Koa) model:  3.99E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.9144 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.958 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 3.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.3
      Log Koc:  2.372 

 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 = 1.068 (BCF = 11.69)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.00024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.979  hours
    Half-Life from Model Lake :      139.8  hours   (5.826 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.35  percent
    Total to Air:               10.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.44            1.78         1000       
   Water     28.1            360          1000       
   Soil      71.3            720          1000       
   Sediment  0.144           3.24e+003    0          
     Persistence Time: 306 hr

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