ChemSpider 2D Image | Isothiazole | C3H3NS


  • Molecular FormulaC3H3NS
  • Average mass85.128 Da
  • Monoisotopic mass84.998619 Da
  • ChemSpider ID60838

More details:

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

1,2-Thiazol [German] [ACD/IUPAC Name]
1,2-Thiazole [ACD/IUPAC Name]
1,2-Thiazole [French] [ACD/IUPAC Name]
Isothiazole [ACD/Index Name] [Wiki]
288-16-4 [RN]
MFCD00020818 [MDL number]

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

CHEBI:35600 [DBID]
ZERO/004696 [DBID]
ZINC01847600 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 20.0±13.0 °C at 760 mmHg
Vapour Pressure: 908.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.6±3.0 kJ/mol
Flash Point: -31.8±10.2 °C
Index of Refraction: 1.543
Molar Refractivity: 22.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.81
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.83
ACD/KOC (pH 5.5): 72.63
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.92
ACD/KOC (pH 7.4): 74.86
Polar Surface Area: 41 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 72.1±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  124.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.813e+004
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26539 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.784E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -2.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7070
   Biowin2 (Non-Linear Model)     :   0.8581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0111  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4836
   Biowin6 (MITI Non-Linear Model):   0.6056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  1.56E+003 Pa (11.7 mm Hg)
  Log Koa (Koawin est  ): 3.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-009 
       Octanol/air (Koa) model:  1.37E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-008 
       Mackay model           :  1.54E-007 
       Octanol/air (Koa) model:  1.1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4000 E-12 cm3/molecule-sec
      Half-Life =     7.640 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    91.680 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.12E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.71
      Log Koc:  1.953 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.56  hours
    Half-Life from Model Lake :      225.3  hours   (9.388 days)

 Removal In Wastewater Treatment:
    Total removal:               4.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                2.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.2            183          1000       
   Water     41.7            360          1000       
   Soil      48              720          1000       
   Sediment  0.0834          3.24e+003    0          
     Persistence Time: 324 hr


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