ChemSpider 2D Image | [3-(4-Bromophenyl)-5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl](3-pyridinyl)methanone | C21H16BrN3O2

[3-(4-Bromophenyl)-5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl](3-pyridinyl)methanone

  • Molecular FormulaC21H16BrN3O2
  • Average mass422.275 Da
  • Monoisotopic mass421.042572 Da
  • ChemSpider ID3865816

More details:

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

[3-(4-Bromophenyl)-5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl](3-pyridinyl)methanone [ACD/IUPAC Name]
[3-(4-Bromophényl)-5-(2-hydroxyphényl)-4,5-dihydro-1H-pyrazol-1-yl](3-pyridinyl)méthanone [French] [ACD/IUPAC Name]
[3-(4-Bromphenyl)-5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl](3-pyridinyl)methanon [German] [ACD/IUPAC Name]
Methanone, [3-(4-bromophenyl)-4,5-dihydro-5-(2-hydroxyphenyl)-1H-pyrazol-1-yl]-3-pyridinyl- [ACD/Index Name]
[3-(4-bromophenyl)-5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl](pyridin-3-yl)methanone
[3-(4-Bromo-phenyl)-5-(2-hydroxy-phenyl)-4,5-dihydro-pyrazol-1-yl]-pyridin-3-yl-methanone
[5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
364627-26-9 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 534.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 277.2±32.9 °C
    Index of Refraction: 1.690
    Molar Refractivity: 108.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 172.52
    ACD/KOC (pH 5.5): 1384.53
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 173.82
    ACD/KOC (pH 7.4): 1394.94
    Polar Surface Area: 66 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 55.5±7.0 dyne/cm
    Molar Volume: 283.8±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-013  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  0.5599
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.453E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -15.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3974
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9722  (months      )
   Biowin4 (Primary Survey Model) :   3.1059  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2381
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3258
 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):  1.91E-008 Pa (1.43E-010 mm Hg)
  Log Koa (Koawin est  ): 20.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  157 
       Octanol/air (Koa) model:  1.73E+008 
   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 =  64.2207 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.911E+006
      Log Koc:  6.281 

 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 = 3.068 (BCF = 1170)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.473E+014  hours   (1.864E+013 days)
    Half-Life from Model Lake : 4.879E+015  hours   (2.033E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       1.06e-007       4            1000       
   Water     6.56            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  15.7            1.3e+004     0          
     Persistence Time: 3.38e+003 hr

    Click to predict properties on the Chemicalize site


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