Found 4212 results

Search term: MF = 'C_{13}H_{13}ClN_{4}O_{2}'
ChemSpider 2D Image | MFCD01914652 | C13H13ClN4O2

MFCD01914652

  • Molecular FormulaC13H13ClN4O2
  • Average mass292.721 Da
  • Monoisotopic mass292.072693 Da
  • ChemSpider ID4501576

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-4-acetic acid, 4,5-dihydro-3-methyl-5-oxo-, 2-[(1E)-(4-chlorophenyl)methylene]hydrazide [ACD/Index Name]
MFCD01914652
N'-[(E)-(4-Chlorophenyl)methylene]-2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetohydrazide [ACD/IUPAC Name]
N'-[(E)-(4-Chlorophényl)méthylène]-2-(3-méthyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acétohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(4-Chlorphenyl)methylen]-2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetohydrazid [German] [ACD/IUPAC Name]
306952-84-1 [RN]
N'-(4-CL-BENZYLIDENE)-2-(3-ME-5-OXO-4,5-DIHYDRO-1H-PYRAZOL-4-YL)ACETOHYDRAZIDE
N-[(1E)-2-(4-chlorophenyl)-1-azavinyl]-2-(3-methyl-5-oxo(2-pyrazolin-4-yl))acetamide
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.653
    Molar Refractivity: 75.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.83
    ACD/KOC (pH 5.5): 151.81
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.84
    ACD/KOC (pH 7.4): 151.97
    Polar Surface Area: 83 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 53.2±7.0 dyne/cm
    Molar Volume: 206.8±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-012  (Modified Grain method)
    Subcooled liquid VP: 7.88E-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):  990.9
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4204.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.419E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -10.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4258
   Biowin2 (Non-Linear Model)     :   0.0406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3457  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0672
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0710
 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):  1.05E-007 Pa (7.88E-010 mm Hg)
  Log Koa (Koawin est  ): 11.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.6 
       Octanol/air (Koa) model:  0.144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.92 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9568 E-12 cm3/molecule-sec
      Half-Life =     0.487 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.212E+004
      Log Koc:  4.083 

 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 = 0.324 (BCF = 2.107)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.119E+009  hours   (4.664E+007 days)
    Half-Life from Model Lake : 1.221E+010  hours   (5.087E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0186          11.7         1000       
   Water     36.2            900          1000       
   Soil      63.7            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement