Found 1218 results

Search term: MF = 'C_{25}H_{21}ClN_{4}O_{2}'
ChemSpider 2D Image | MFCD03667658 | C25H21ClN4O2

MFCD03667658

  • Molecular FormulaC25H21ClN4O2
  • Average mass444.913 Da
  • Monoisotopic mass444.135315 Da
  • ChemSpider ID7908801

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-5-carboxylic acid, 3-[4-[(4-methylphenyl)methoxy]phenyl]-, 2-[(1E)-(4-chlorophenyl)methylene]hydrazide [ACD/Index Name]
634896-68-7 [RN]
MFCD03667658
N'-[(E)-(4-Chlorophenyl)methylene]-3-{4-[(4-methylbenzyl)oxy]phenyl}-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(4-Chlorophényl)méthylène]-3-{4-[(4-méthylbenzyl)oxy]phényl}-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(4-Chlorphenyl)methylen]-3-{4-[(4-methylbenzyl)oxy]phenyl}-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
5-[4-(4-Methyl-benzyloxy)-phenyl]-2H-pyrazole-3-carboxylic acid (4-chloro-benzylidene)-hydrazide
634896-24-5 [RN]
N'-(4-Chlorobenzylidene)-5-(4-((4-methylbenzyl)oxy)phenyl)-1H-pyrazole-3-carbohydrazide
N'-(4-CL-BENZYLIDENE)-3-(4-((4-METHYLBENZYL)OXY)PH)-1H-PYRAZOLE-5-CARBOHYDRAZIDE
More...

    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: 1.638
    Molar Refractivity: 126.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 5.32
    ACD/BCF (pH 5.5): 6559.73
    ACD/KOC (pH 5.5): 18779.66
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6437.86
    ACD/KOC (pH 7.4): 18430.77
    Polar Surface Area: 79 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 351.7±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):  681.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-016  (Modified Grain method)
    Subcooled liquid VP: 5.33E-013 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):  0.02693
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0084931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-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:  -14.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5399
   Biowin2 (Non-Linear Model)     :   0.0759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8764  (months      )
   Biowin4 (Primary Survey Model) :   3.0491  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3273
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9748
 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):  7.11E-011 Pa (5.33E-013 mm Hg)
  Log Koa (Koawin est  ): 19.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22E+004 
       Octanol/air (Koa) model:  2.38E+007 
   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 =  62.8490 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.042 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    :  1.232E+006
      Log Koc:  6.091 

 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 = 3.605 (BCF = 4030)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.256E+013  hours   (5.235E+011 days)
    Half-Life from Model Lake : 1.371E+014  hours   (5.711E+012 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       0.00109         4.08         1000       
   Water     3.71            1.44e+003    1000       
   Soil      58.6            2.88e+003    1000       
   Sediment  37.7            1.3e+004     0          
     Persistence Time: 4.43e+003 hr

    Click to predict properties on the Chemicalize site


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