ChemSpider 2D Image | 2-Chloro-5-[(4Z)-4-(4-chlorobenzylidene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid | C18H12Cl2N2O3

2-Chloro-5-[(4Z)-4-(4-chlorobenzylidene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

  • Molecular FormulaC18H12Cl2N2O3
  • Average mass375.206 Da
  • Monoisotopic mass374.022491 Da
  • ChemSpider ID4452346

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Chlor-5-[(4Z)-4-(4-chlorbenzyliden)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoesäure [German] [ACD/IUPAC Name]
2-Chloro-5-[(4Z)-4-(4-chlorobenzylidene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid [ACD/IUPAC Name]
Acide 2-chloro-5-[(4Z)-4-(4-chlorobenzylidène)-3-méthyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-5-[(4Z)-4-[(4-chlorophenyl)methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]- [ACD/Index Name]
(Z)-2-chloro-5-(4-(4-chlorobenzylidene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid
2-chloro-5-[(4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
2-Chloro-5-[4-(4-chloro-benzylidene)-3-methyl-5-oxo-4,5-dihydro-pyrazol-1-yl]-benzoic acid
2-chloro-5-{4-[(4-chlorophenyl)methylene]-3-methyl-5-oxo(1,2-diazolinyl)}benzoic acid
312706-46-0 [RN]

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

A2025/0084991 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 578.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.1±3.0 kJ/mol
    Flash Point: 303.6±32.9 °C
    Index of Refraction: 1.658
    Molar Refractivity: 96.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 2.15
    ACD/KOC (pH 5.5): 11.61
    ACD/LogD (pH 7.4): 0.92
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.80
    Polar Surface Area: 70 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 52.8±7.0 dyne/cm
    Molar Volume: 261.9±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.54E-012  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  0.1003
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.204E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -11.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3809
   Biowin2 (Non-Linear Model)     :   0.0193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0447  (months      )
   Biowin4 (Primary Survey Model) :   2.9835  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0493
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5240
 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):  2.11E-007 Pa (1.58E-009 mm Hg)
  Log Koa (Koawin est  ): 17.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  5.81E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3808 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.845 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3907
      Log Koc:  3.592 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.079E+010  hours   (1.7E+009 days)
    Half-Life from Model Lake :  4.45E+011  hours   (1.854E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       7.99e-005       4.84         1000       
   Water     4.34            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  32.5            1.3e+004     0          
     Persistence Time: 4.16e+003 hr

    Click to predict properties on the Chemicalize site


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