ChemSpider 2D Image | 1-(2-Thienyl)ethanethiol | C6H8S2

1-(2-Thienyl)ethanethiol

  • Molecular FormulaC6H8S2
  • Average mass144.258 Da
  • Monoisotopic mass144.006744 Da
  • ChemSpider ID2006753

More details:

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

1-(2-Thienyl)ethanethiol [ACD/IUPAC Name]
1-(2-Thiényl)éthanethiol [French] [ACD/IUPAC Name]
1-(2-Thienyl)ethanthiol [German] [ACD/IUPAC Name]
2-(1-Mercaptoethyl)thiophene
2-Thiophenemethanethiol, α-methyl- [ACD/Index Name]
302-104-4 [EINECS]
94089-02-8 [RN]
T5SJ BY1&SH [WLN]
α-Methylthiophene-2-methanethiol
1-(Thiophen-2-yl)ethane-1-thiol [ACD/IUPAC Name]
More...

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

LFK7P06Z9U [DBID]
UNII:LFK7P06Z9U [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 212.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 82.5±20.4 °C
Index of Refraction: 1.580
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.75
ACD/KOC (pH 5.5): 965.24
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.44
ACD/KOC (pH 7.4): 962.36
Polar Surface Area: 67 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 126.5±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.149  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  380.7
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  223.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.429E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -2.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6789
   Biowin2 (Non-Linear Model)     :   0.7232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8804  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2983
   Biowin6 (MITI Non-Linear Model):   0.2696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5033
 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):  18.4 Pa (0.138 mm Hg)
  Log Koa (Koawin est  ): 4.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-007 
       Octanol/air (Koa) model:  2.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-006 
       Mackay model           :  1.3E-005 
       Octanol/air (Koa) model:  1.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.4089 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.1
      Log Koc:  2.646 

 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 = 1.396 (BCF = 24.88)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.000152 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.852  hours
    Half-Life from Model Lake :      164.5  hours   (6.856 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.63  percent
    Total to Air:                6.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.586           3.65         1000       
   Water     23.1            360          1000       
   Soil      76.1            720          1000       
   Sediment  0.233           3.24e+003    0          
     Persistence Time: 387 hr

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