Found 123 results

Search term: MF = 'C_{18}H_{17}N_{3}S_{2}'
ChemSpider 2D Image | 4-Methyl-2-[3-(4-methylphenyl)-5-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazole | C18H17N3S2

4-Methyl-2-[3-(4-methylphenyl)-5-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazole

  • Molecular FormulaC18H17N3S2
  • Average mass339.478 Da
  • Monoisotopic mass339.086395 Da
  • ChemSpider ID17483137

More details:

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

4-Methyl-2-[3-(4-methylphenyl)-5-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazol [German] [ACD/IUPAC Name]
4-Methyl-2-[3-(4-methylphenyl)-5-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazole [ACD/IUPAC Name]
4-Méthyl-2-[3-(4-méthylphényl)-5-(2-thiényl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazole [French] [ACD/IUPAC Name]
Thiazole, 2-[4,5-dihydro-3-(4-methylphenyl)-5-(2-thienyl)-1H-pyrazol-1-yl]-4-methyl- [ACD/Index Name]
4-methyl-2-[3-(4-methylphenyl)-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazole
4-methyl-2-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
920454-07-5 [RN]
AGN-PC-00YYFJ
AKOS001826981
AKOS022025641
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 502.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 257.8±32.9 °C
    Index of Refraction: 1.716
    Molar Refractivity: 100.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1073.45
    ACD/KOC (pH 5.5): 4903.66
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1264.66
    ACD/KOC (pH 7.4): 5777.10
    Polar Surface Area: 85 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 255.8±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-009  (Modified Grain method)
    Subcooled liquid VP: 1.86E-007 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):  0.02747
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12377 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.667E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -8.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6953
   Biowin2 (Non-Linear Model)     :   0.3413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2993  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2209  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1392
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7578
 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):  2.48E-005 Pa (1.86E-007 mm Hg)
  Log Koa (Koawin est  ): 14.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  70.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.814 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.0071 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.86 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.779E+005
      Log Koc:  5.679 

 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 = 4.184 (BCF = 1.527e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.769E+006  hours   (2.404E+005 days)
    Half-Life from Model Lake : 6.293E+007  hours   (2.622E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.00466         5.58         1000       
   Water     2.46            900          1000       
   Soil      43.8            1.8e+003     1000       
   Sediment  53.7            8.1e+003     0          
     Persistence Time: 3.63e+003 hr

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