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Search term: MF = 'C_{14}H_{12}ClN_{3}S'
ChemSpider 2D Image | 4-(4-Chloro-phenyl)-2-(3,5-dimethyl-pyrazol-1-yl)-thiazole | C14H12ClN3S

4-(4-Chloro-phenyl)-2-(3,5-dimethyl-pyrazol-1-yl)-thiazole

  • Molecular FormulaC14H12ClN3S
  • Average mass289.783 Da
  • Monoisotopic mass289.044037 Da
  • ChemSpider ID1235118

More details:

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

4-(4-Chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3-thiazole [ACD/IUPAC Name]
4-(4-Chlorophényl)-2-(3,5-diméthyl-1H-pyrazol-1-yl)-1,3-thiazole [French] [ACD/IUPAC Name]
4-(4-Chloro-phenyl)-2-(3,5-dimethyl-pyrazol-1-yl)-thiazole
4-(4-Chlorphenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3-thiazol [German] [ACD/IUPAC Name]
Thiazole, 4-(4-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)- [ACD/Index Name]
11R-0071
2-(3',5'-dimethyl-pyrazol-1'yl)-4-(p-chlorophenyl)thiazole
4-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazole
82100-78-5 [RN]
AC1LSY7V
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 13117833 [DBID]
MLS000541034 [DBID]
SMR000126092 [DBID]
ZINC01415744 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 476.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 242.1±26.5 °C
    Index of Refraction: 1.684
    Molar Refractivity: 81.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 833.57
    ACD/KOC (pH 5.5): 4289.53
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 833.57
    ACD/KOC (pH 7.4): 4289.54
    Polar Surface Area: 59 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 214.8±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-008  (Modified Grain method)
    Subcooled liquid VP: 2.02E-006 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):  2.846
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.278 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.047E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -10.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5365
   Biowin2 (Non-Linear Model)     :   0.1227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2025  (months      )
   Biowin4 (Primary Survey Model) :   3.1272  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0116
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8823
 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):  0.000269 Pa (2.02E-006 mm Hg)
  Log Koa (Koawin est  ): 14.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.287 
       Mackay model           :  0.471 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.379 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.263E+004
      Log Koc:  4.514 

 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 = 2.631 (BCF = 427.4)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.508E+009  hours   (6.283E+007 days)
    Half-Life from Model Lake : 1.645E+010  hours   (6.854E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.57e-006       1.28         1000       
   Water     8.01            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.31            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

    Click to predict properties on the Chemicalize site


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