ChemSpider 2D Image | 5-Isopropylthiazole | C6H9NS

5-Isopropylthiazole

  • Molecular FormulaC6H9NS
  • Average mass127.207 Da
  • Monoisotopic mass127.045570 Da
  • ChemSpider ID18993408

More details:

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

16585-37-8 [RN]
5-Isopropyl-1,3-thiazol [German] [ACD/IUPAC Name]
5-Isopropyl-1,3-thiazole [ACD/IUPAC Name]
5-Isopropyl-1,3-thiazole [French] [ACD/IUPAC Name]
5-Isopropylthiazole
Thiazole, 5-(1-methylethyl)- [ACD/Index Name]
"5-ISOPROPYL-1,3-THIAZOLE"
[16585-37-8] [RN]
5-(Propan-2-yl)-1,3-thiazole
5-propan-2-yl-1,3-thiazole
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 168.5±9.0 °C at 760 mmHg
    Vapour Pressure: 2.1±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.8±3.0 kJ/mol
    Flash Point: 59.9±6.8 °C
    Index of Refraction: 1.516
    Molar Refractivity: 36.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.33
    ACD/KOC (pH 5.5): 171.94
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.37
    ACD/KOC (pH 7.4): 172.61
    Polar Surface Area: 41 Å2
    Polarizability: 14.6±0.5 10-24cm3
    Surface Tension: 36.1±3.0 dyne/cm
    Molar Volume: 122.2±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  763.8
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1671.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.389E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -3.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7417
   Biowin2 (Non-Linear Model)     :   0.8556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8432  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5957  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3412
   Biowin6 (MITI Non-Linear Model):   0.3532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4047
 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):  132 Pa (0.988 mm Hg)
  Log Koa (Koawin est  ): 5.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E-008 
       Octanol/air (Koa) model:  2.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.23E-007 
       Mackay model           :  1.82E-006 
       Octanol/air (Koa) model:  1.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5960 E-12 cm3/molecule-sec
      Half-Life =     1.911 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.32E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.1
      Log Koc:  2.646 

 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 = 1.186 (BCF = 15.34)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      89.79  hours   (3.741 days)
    Half-Life from Model Lake :       1074  hours   (44.75 days)

 Removal In Wastewater Treatment:
    Total removal:               3.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.85  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.99            45.9         1000       
   Water     27              360          1000       
   Soil      69.9            720          1000       
   Sediment  0.174           3.24e+003    0          
     Persistence Time: 452 hr

    Click to predict properties on the Chemicalize site


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