ChemSpider 2D Image | 4-Bromo-2-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]phenol | C15H10BrClN2O

4-Bromo-2-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]phenol

  • Molecular FormulaC15H10BrClN2O
  • Average mass349.610 Da
  • Monoisotopic mass347.966492 Da
  • ChemSpider ID12274309

More details:

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

4-Brom-2-[5-(4-chlorphenyl)-1H-pyrazol-3-yl]phenol [German] [ACD/IUPAC Name]
4-Bromo-2-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]phenol [ACD/IUPAC Name]
4-Bromo-2-[5-(4-chloro-phenyl)-1H-pyrazol-3-yl]-phenol
4-Bromo-2-[5-(4-chlorophényl)-1H-pyrazol-3-yl]phénol [French] [ACD/IUPAC Name]
Phenol, 4-bromo-2-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]- [ACD/Index Name]
(6Z)-4-bromo-6-[5-(4-chlorophenyl)-3-pyrazolin-3-ylidene]cyclohexa-2,4-dien-1-one
4-bromo-2-(5-(4-chlorophenyl)-1H-pyrazol-3-yl)phenol
4-bromo-2-[5-(4-chlorophenyl)pyrazol-3-yl]phenol
4-bromo-6-[5-(4-chlorophenyl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,4-dien-1-one
879448-64-3 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 521.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 268.9±28.7 °C
    Index of Refraction: 1.680
    Molar Refractivity: 82.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2081.31
    ACD/KOC (pH 5.5): 8251.35
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1717.12
    ACD/KOC (pH 7.4): 6807.54
    Polar Surface Area: 49 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 218.1±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-011  (Modified Grain method)
    Subcooled liquid VP: 2.58E-009 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):  2.577
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.356E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -10.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4042
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1403  (months      )
   Biowin4 (Primary Survey Model) :   3.0642  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0250
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2489
 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):  3.44E-007 Pa (2.58E-009 mm Hg)
  Log Koa (Koawin est  ): 15.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72 
       Octanol/air (Koa) model:  392 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.9327 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.918 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.018E+004
      Log Koc:  4.779 

 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 = 2.473 (BCF = 297.5)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.636E+009  hours   (6.818E+007 days)
    Half-Life from Model Lake : 1.785E+010  hours   (7.438E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.00138         3.84         1000       
   Water     7.4             1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  10.1            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

    Click to predict properties on the Chemicalize site


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