Found 2954 results

Search term: MF = 'C_{21}H_{19}ClN_{2}O_{3}'
ChemSpider 2D Image | 2-Chloro-5-[(4Z)-4-(4-isopropylbenzylidene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid | C21H19ClN2O3

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

  • Molecular FormulaC21H19ClN2O3
  • Average mass382.840 Da
  • Monoisotopic mass382.108429 Da
  • ChemSpider ID4558862

  • 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-isopropylbenzyliden)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoesäure [German] [ACD/IUPAC Name]
2-Chloro-5-[(4Z)-4-(4-isopropylbenzylidene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid [ACD/IUPAC Name]
2-chloro-5-{(4Z)-3-methyl-5-oxo-4-[4-(propan-2-yl)benzylidene]-4,5-dihydro-1H-pyrazol-1-yl}benzoic acid
Acide 2-chloro-5-[(4Z)-4-(4-isopropylbenzylidène)-3-méthyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-5-[(4Z)-4,5-dihydro-3-methyl-4-[[4-(1-methylethyl)phenyl]methylene]-5-oxo-1H-pyrazol-1-yl]- [ACD/Index Name]
(Z)-2-chloro-5-(4-(4-isopropylbenzylidene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid
2-chloro-5-(3-methyl-4-{[4-(methylethyl)phenyl]methylene}-5-oxo(1,2-diazolinyl ))benzoic acid
2-chloro-5-(3-methyl-4-{[4-(methylethyl)phenyl]methylene}-5-oxo(1,2-diazolinyl))benzoic acid
2-CHLORO-5-[(4Z)-3-METHYL-5-OXO-4-[(4-PROPAN-2-YLPHENYL)METHYLIDENE]PYRAZOL-1-YL]BENZOIC ACID
2-CHLORO-5-[(4Z)-4-[(4-ISOPROPYLPHENYL)METHYLIDENE]-3-METHYL-5-OXOPYRAZOL-1-YL]BENZOIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12698020 [DBID]
BAS 01373483 [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: 565.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 295.9±32.9 °C
    Index of Refraction: 1.622
    Molar Refractivity: 105.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 5.11
    ACD/KOC (pH 5.5): 21.59
    ACD/LogD (pH 7.4): 1.41
    ACD/BCF (pH 7.4): 1.24
    ACD/KOC (pH 7.4): 5.21
    Polar Surface Area: 70 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 299.0±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-012  (Modified Grain method)
    Subcooled liquid VP: 9.21E-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):  0.01826
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.219E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -11.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6144
   Biowin2 (Non-Linear Model)     :   0.1910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1595  (months      )
   Biowin4 (Primary Survey Model) :   3.0693  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0115
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3622
 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):  1.23E-007 Pa (9.21E-010 mm Hg)
  Log Koa (Koawin est  ): 17.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.4 
       Octanol/air (Koa) model:  1.43E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7150 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.315 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    :  1.191E+004
      Log Koc:  4.076 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.571E+010  hours   (6.548E+008 days)
    Half-Life from Model Lake : 1.714E+011  hours   (7.143E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.000273        4.4          1000       
   Water     1.92            1.44e+003    1000       
   Soil      47.1            2.88e+003    1000       
   Sediment  51              1.3e+004     0          
     Persistence Time: 5.56e+003 hr

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