ChemSpider 2D Image | 4,5-Dihydro-1,2-thiazole | C3H5NS

4,5-Dihydro-1,2-thiazole

  • Molecular FormulaC3H5NS
  • Average mass87.144 Da
  • Monoisotopic mass87.014267 Da
  • ChemSpider ID10609603

More details:

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

4,5-Dihydro-1,2-thiazol [German] [ACD/IUPAC Name]
4,5-Dihydro-1,2-thiazole [ACD/IUPAC Name]
4,5-Dihydro-1,2-thiazole [French] [ACD/IUPAC Name]
Isothiazole, 4,5-dihydro- [ACD/Index Name]
Thiazolen

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

Density: 1.2±0.1 g/cm3
Boiling Point: 151.6±23.0 °C at 760 mmHg
Vapour Pressure: 4.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.2±3.0 kJ/mol
Flash Point: 45.5±22.6 °C
Index of Refraction: 1.615
Molar Refractivity: 24.7±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.40
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.56
ACD/KOC (pH 5.5): 66.42
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.82
ACD/KOC (pH 7.4): 73.05
Polar Surface Area: 38 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 70.7±7.0 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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  123.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5980
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9982.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.531E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -0.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7061
   Biowin2 (Non-Linear Model)     :   0.8546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0066  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5048
   Biowin6 (MITI Non-Linear Model):   0.5875
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6355
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.64E+003 Pa (12.3 mm Hg)
  Log Koa (Koawin est  ): 2.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-009 
       Octanol/air (Koa) model:  4.79E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-008 
       Mackay model           :  1.46E-007 
       Octanol/air (Koa) model:  3.83E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1664 E-12 cm3/molecule-sec
      Half-Life =     1.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.06E-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 = 0.495 (BCF = 3.125)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.00445 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.075  hours
    Half-Life from Model Lake :         90  hours   (3.75 days)

 Removal In Wastewater Treatment:
    Total removal:              64.12  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.90  percent
    Total to Air:               63.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       24.8            31.4         1000       
   Water     63.2            360          1000       
   Soil      11.9            720          1000       
   Sediment  0.154           3.24e+003    0          
     Persistence Time: 101 hr

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