ChemSpider 2D Image | 4-(3-Fluoro-4-methoxyphenyl)-2-[(5S)-3-(4-fluorophenyl)-5-(4-isopropylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazole | C28H25F2N3OS

4-(3-Fluoro-4-methoxyphenyl)-2-[(5S)-3-(4-fluorophenyl)-5-(4-isopropylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazole

  • Molecular FormulaC28H25F2N3OS
  • Average mass489.579 Da
  • Monoisotopic mass489.168640 Da
  • ChemSpider ID5430966

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-(3-Fluor-4-methoxyphenyl)-2-[(5S)-3-(4-fluorphenyl)-5-(4-isopropylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazol [German] [ACD/IUPAC Name]
4-(3-Fluoro-4-methoxyphenyl)-2-[(5S)-3-(4-fluorophenyl)-5-(4-isopropylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazole [ACD/IUPAC Name]
4-(3-Fluoro-4-méthoxyphényl)-2-[(5S)-3-(4-fluorophényl)-5-(4-isopropylphényl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazole [French] [ACD/IUPAC Name]
Thiazole, 4-(3-fluoro-4-methoxyphenyl)-2-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-5-[4-(1-methylethyl)phenyl]-1H-pyrazol-1-yl]- [ACD/Index Name]

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

ZINC04030739 [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: 620.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 328.9±34.3 °C
Index of Refraction: 1.633
Molar Refractivity: 137.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 17180.97
ACD/KOC (pH 5.5): 37308.83
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 17349.80
ACD/KOC (pH 7.4): 37675.45
Polar Surface Area: 66 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 42.4±7.0 dyne/cm
Molar Volume: 384.6±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) =  9.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-013  (Modified Grain method)
    Subcooled liquid VP: 2.12E-010 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):  1.334e-005
       log Kow used: 9.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5347e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.559E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.13  (KowWin est)
  Log Kaw used:  -9.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9189
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1704  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1769  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4143
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5381
 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):  2.83E-008 Pa (2.12E-010 mm Hg)
  Log Koa (Koawin est  ): 18.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  106 
       Octanol/air (Koa) model:  2.38E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8308 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.195E+008
      Log Koc:  8.077 

 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 = 1.893 (BCF = 78.09)
       log Kow used: 9.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.799E+008  hours   (1.583E+007 days)
    Half-Life from Model Lake : 4.144E+009  hours   (1.727E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0111          7.82         1000       
   Water     0.644           4.32e+003    1000       
   Soil      47.9            8.64e+003    1000       
   Sediment  51.4            3.89e+004    0          
     Persistence Time: 1.31e+004 hr

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