ChemSpider 2D Image | 4-Ethyl-2,3-dihydro-1,3-thiazole-2-thiol | C5H9NS2

4-Ethyl-2,3-dihydro-1,3-thiazole-2-thiol

  • Molecular FormulaC5H9NS2
  • Average mass147.262 Da
  • Monoisotopic mass147.017639 Da
  • ChemSpider ID2314472

More details:

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

2-Thiazolethiol, 4-ethyl-2,3-dihydro- [ACD/Index Name]
4-Ethyl-2,3-dihydro-1,3-thiazol-2-thiol [German] [ACD/IUPAC Name]
4-Ethyl-2,3-dihydro-1,3-thiazole-2-thiol [ACD/IUPAC Name]
4-Éthyl-2,3-dihydro-1,3-thiazole-2-thiol [French] [ACD/IUPAC Name]
2-Mercapto-4-ethylthiazoline
2-Thiazolethiol, 2,3-dihydro-4-ethyl-
4-Thiazoline-2-thiol, 4-ethyl-
69226-05-7 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 269.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 116.7±27.3 °C
Index of Refraction: 1.607
Molar Refractivity: 42.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.17
ACD/KOC (pH 5.5): 169.76
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 6.97
ACD/KOC (pH 7.4): 129.02
Polar Surface Area: 76 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 122.6±5.0 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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0171  (Modified Grain method)
    Subcooled liquid VP: 0.0304 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.649e+005
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1757e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.009E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -3.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8313
   Biowin2 (Non-Linear Model)     :   0.8837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8982  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3758
   Biowin6 (MITI Non-Linear Model):   0.1595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9257
 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):  4.05 Pa (0.0304 mm Hg)
  Log Koa (Koawin est  ): 4.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-007 
       Octanol/air (Koa) model:  3.18E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.67E-005 
       Mackay model           :  5.92E-005 
       Octanol/air (Koa) model:  2.55E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 852.9536 E-12 cm3/molecule-sec
      Half-Life =     0.013 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.029 Min
   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): 4.3E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  256.6
      Log Koc:  2.409 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      60.94  hours   (2.539 days)
    Half-Life from Model Lake :      766.6  hours   (31.94 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0526          0.297        1000       
   Water     46.2            360          1000       
   Soil      53.7            720          1000       
   Sediment  0.0895          3.24e+003    0          
     Persistence Time: 323 hr

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