ChemSpider 2D Image | 4-METHYL-2-PHENYLTHIAZOLE | C10H9NS

4-METHYL-2-PHENYLTHIAZOLE

  • Molecular FormulaC10H9NS
  • Average mass175.250 Da
  • Monoisotopic mass175.045563 Da
  • ChemSpider ID480103

More details:

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

1826-17-1 [RN]
4-Methyl-2-phenyl-1,3-thiazol [German] [ACD/IUPAC Name]
4-Methyl-2-phenyl-1,3-thiazole [ACD/IUPAC Name]
4-Méthyl-2-phényl-1,3-thiazole [French] [ACD/IUPAC Name]
4-methyl-2-phenyl-thiazole
4-METHYL-2-PHENYLTHIAZOLE
Thiazole, 4-methyl-2-phenyl- [ACD/Index Name]
2-Phenyl-4-methylthiazole
CS-10955
MFCD00272328 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02564312 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 296.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 136.9±14.3 °C
Index of Refraction: 1.594
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 184.03
ACD/KOC (pH 5.5): 1454.03
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 184.39
ACD/KOC (pH 7.4): 1456.86
Polar Surface Area: 41 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 153.7±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000461  (Modified Grain method)
    Subcooled liquid VP: 0.00169 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):  87.49
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.215E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -4.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8469
   Biowin2 (Non-Linear Model)     :   0.9477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7591  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2815
   Biowin6 (MITI Non-Linear Model):   0.1816
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1099
 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):  0.225 Pa (0.00169 mm Hg)
  Log Koa (Koawin est  ): 8.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-005 
       Octanol/air (Koa) model:  3.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000481 
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.00294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1344 E-12 cm3/molecule-sec
      Half-Life =     1.744 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.923 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5489
      Log Koc:  3.739 

 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 = 1.844 (BCF = 69.87)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2386  hours   (99.42 days)
    Half-Life from Model Lake : 2.614E+004  hours   (1089 days)

 Removal In Wastewater Treatment:
    Total removal:               9.24  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.74            41.9         1000       
   Water     21.9            360          1000       
   Soil      75.7            720          1000       
   Sediment  0.651           3.24e+003    0          
     Persistence Time: 545 hr

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