ChemSpider 2D Image | 2-isopropenylthiazole | C6H7NS

2-isopropenylthiazole

  • Molecular FormulaC6H7NS
  • Average mass125.191 Da
  • Monoisotopic mass125.029922 Da
  • ChemSpider ID504543

More details:

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

13816-04-1 [RN]
2-(Prop-1-en-2-yl)-1,3-thiazole
2-Isopropenyl-1,3-thiazol [German] [ACD/IUPAC Name]
2-Isopropenyl-1,3-thiazole [ACD/IUPAC Name]
2-Isopropényl-1,3-thiazole [French] [ACD/IUPAC Name]
2-isopropenylthiazole
Thiazole, 2-(1-methylethenyl)- [ACD/Index Name]
[13816-04-1] [RN]
2-(Prop-1-en-2-yl)thiazole
2-isopropenylthiazole(stabilizedwithhq)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 194.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 72.8±11.5 °C
Index of Refraction: 1.539
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: 1.52
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.09
ACD/KOC (pH 5.5): 242.82
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 15.10
ACD/KOC (pH 7.4): 242.97
Polar Surface Area: 41 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 117.9±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.841  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  787.9
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1669.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.758E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -3.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.340
      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)    :   0.3689
   Biowin6 (MITI Non-Linear Model):   0.3161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4186
 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):  102 Pa (0.764 mm Hg)
  Log Koa (Koawin est  ): 6.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E-008 
       Octanol/air (Koa) model:  5.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-006 
       Mackay model           :  2.36E-006 
       Octanol/air (Koa) model:  4.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.8522 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.429 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1.71E-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 = 1.181 (BCF = 15.16)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      213.8  hours   (8.91 days)
    Half-Life from Model Lake :       2427  hours   (101.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.11  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.83  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.158           1.42         1000       
   Water     27.9            360          1000       
   Soil      71.8            720          1000       
   Sediment  0.177           3.24e+003    0          
     Persistence Time: 436 hr

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