ChemSpider 2D Image | Dihydro-2-thiazolethiol | C3H5NS2

Dihydro-2-thiazolethiol

  • Molecular FormulaC3H5NS2
  • Average mass119.209 Da
  • Monoisotopic mass118.986336 Da
  • ChemSpider ID14849637

More details:

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

2,3-Dihydro-1,3-thiazol-2-thiol [German] [ACD/IUPAC Name]
2,3-Dihydro-1,3-thiazole-2-thiol [ACD/IUPAC Name]
2,3-Dihydro-1,3-thiazole-2-thiol [French] [ACD/IUPAC Name]
2-Thiazolethiol, 2,3-dihydro- [ACD/Index Name]
Dihydro-2-thiazolethiol
Dihydrothiazole-2-thiol
25377-76-8 [RN]
4-Thiazoline-2-thiol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 268.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 116.1±27.3 °C
Index of Refraction: 1.668
Molar Refractivity: 33.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.76
ACD/KOC (pH 5.5): 71.86
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.08
ACD/KOC (pH 7.4): 54.17
Polar Surface Area: 76 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 89.3±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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.152  (Modified Grain method)
    Subcooled liquid VP: 0.182 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):  1e+006
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8672e+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 :   5.74E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.384E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -3.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8446
   Biowin2 (Non-Linear Model)     :   0.9188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9602  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4156
   Biowin6 (MITI Non-Linear Model):   0.2188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9058
 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):  24.3 Pa (0.182 mm Hg)
  Log Koa (Koawin est  ): 3.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-007 
       Octanol/air (Koa) model:  6.03E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.47E-006 
       Mackay model           :  9.89E-006 
       Octanol/air (Koa) model:  4.82E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 833.5522 E-12 cm3/molecule-sec
      Half-Life =     0.013 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.239 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 7.18E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.01
      Log Koc:  1.914 

 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: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      112.5  hours   (4.687 days)
    Half-Life from Model Lake :       1319  hours   (54.94 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0522          0.307        1000       
   Water     48.7            360          1000       
   Soil      51.2            720          1000       
   Sediment  0.0895          3.24e+003    0          
     Persistence Time: 323 hr

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