ChemSpider 2D Image | MFCD03415031 | C22H17ClN4O

MFCD03415031

  • Molecular FormulaC22H17ClN4O
  • Average mass388.850 Da
  • Monoisotopic mass388.109100 Da
  • ChemSpider ID5768523

  • Double-bond stereo - Double-bond stereo

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

1H-Pyrazole-5-carboxylic acid, 3-(1-naphthalenyl)-, 2-[(1E)-1-(2-chlorophenyl)ethylidene]hydrazide [ACD/Index Name]
MFCD03415031
N'-[(1E)-1-(2-Chlorophenyl)ethylidene]-3-(1-naphthyl)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(1E)-1-(2-Chlorophényl)éthylidène]-3-(1-naphtyl)-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
N'-[(1E)-1-(2-Chlorphenyl)ethyliden]-3-(1-naphthyl)-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-1-(2-chlorophenyl)ethylidene]-3-(1-naphthyl)-1H-pyrazole-5-carbohydrazide
1309682-68-5 [RN]
5-Naphthalen-1-yl-2H-pyrazole-3-carboxylic acid [1-(2-chloro-phenyl)-ethylidene]-hydrazide
N'-(1-(2-CHLOROPHENYL)ETHYLIDENE)-3-(1-NAPHTHYL)-1H-PYRAZOLE-5-CARBOHYDRAZIDE
N'-[(1E)-1-(2-chlorophenyl)ethylidene]-3-(naphthalen-1-yl)-1H-pyrazole-5-carbohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04994200 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.672
    Molar Refractivity: 111.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3184.21
    ACD/KOC (pH 5.5): 11195.47
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3182.77
    ACD/KOC (pH 7.4): 11190.40
    Polar Surface Area: 70 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 297.1±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-015  (Modified Grain method)
    Subcooled liquid VP: 6.16E-012 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):  0.06046
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.277E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -13.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3800
   Biowin2 (Non-Linear Model)     :   0.0107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1332  (months      )
   Biowin4 (Primary Survey Model) :   3.1214  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3395
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7909
 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):  8.21E-010 Pa (6.16E-012 mm Hg)
  Log Koa (Koawin est  ): 18.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E+003 
       Octanol/air (Koa) model:  9.66E+005 
   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 =  71.1982 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.803 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    :  5.084E+005
      Log Koc:  5.706 

 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 = 3.604 (BCF = 4017)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.771E+011  hours   (1.988E+010 days)
    Half-Life from Model Lake : 5.205E+012  hours   (2.169E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.00202         3.6          1000       
   Water     3.74            1.44e+003    1000       
   Soil      58.4            2.88e+003    1000       
   Sediment  37.9            1.3e+004     0          
     Persistence Time: 4.39e+003 hr

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