ChemSpider 2D Image | 5,6-Dihydro-4H-cyclopenta[d][1,3]thiazole | C6H7NS

5,6-Dihydro-4H-cyclopenta[d][1,3]thiazole

  • Molecular FormulaC6H7NS
  • Average mass125.191 Da
  • Monoisotopic mass125.029922 Da
  • ChemSpider ID504682

More details:

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

4H-Cyclopenta[d]thiazole, 5,6-dihydro- [ACD/Index Name]
5,6-Dihydro-4H-cyclopenta[d][1,3]thiazol [German] [ACD/IUPAC Name]
5,6-Dihydro-4H-cyclopenta[d][1,3]thiazole [ACD/IUPAC Name]
5,6-Dihydro-4H-cyclopenta[d][1,3]thiazole [French] [ACD/IUPAC Name]
5661-10-9 [RN]
09/10/5661
4,5,6-trihydrocyclopenta[1,2-d]1,3-thiazole
4H,5H,6H-cyclopenta[d][1,3]thiazole
Cyclopentathiazole
MFCD12827907 [MDL number]
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1062 (estimated with error: 89) NIST Spectra mainlib_109869

    • Retention Index (Linear):

      1551 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; Start time: 3 min; CAS no: 5661109; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Calvo-Gomez, O.; Morales-Lopez, J.; Lopez, M.G., Solid-phase microextraction-gas chromatographic-mass spectrometric analysis of garlic oil obtained by hydrodistillation, J. Chromatogr. A, 1036, 2004, 91-93.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 214.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 88.8±6.8 °C
Index of Refraction: 1.606
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.89
ACD/KOC (pH 5.5): 294.60
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.19
ACD/KOC (pH 7.4): 299.09
Polar Surface Area: 41 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 101.2±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.367  (Modified Grain method)
    Subcooled liquid VP: 0.371 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):  877
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1309.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.893E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -2.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6879
   Biowin2 (Non-Linear Model)     :   0.7740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9225  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4113
   Biowin6 (MITI Non-Linear Model):   0.3756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5155
 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):  49.5 Pa (0.371 mm Hg)
  Log Koa (Koawin est  ): 4.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E-008 
       Octanol/air (Koa) model:  1.02E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.19E-006 
       Mackay model           :  4.85E-006 
       Octanol/air (Koa) model:  8.13E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3118 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.727 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 3.52E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  327.7
      Log Koc:  2.515 

 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 = 1.139 (BCF = 13.76)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.000145 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5.66  hours
    Half-Life from Model Lake :      155.6  hours   (6.482 days)

 Removal In Wastewater Treatment:
    Total removal:               9.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.59  percent
    Total to Air:                6.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.343           1.79         1000       
   Water     26.3            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.154           3.24e+003    0          
     Persistence Time: 353 hr

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