Found 1946 results

Search term: MF = 'C_{17}H_{17}ClN_{4}O'
ChemSpider 2D Image | 4-(2-Chlorobenzyl)-2-(4,6-dimethyl-2-pyrimidinyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one | C17H17ClN4O

4-(2-Chlorobenzyl)-2-(4,6-dimethyl-2-pyrimidinyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC17H17ClN4O
  • Average mass328.796 Da
  • Monoisotopic mass328.109100 Da
  • ChemSpider ID4959863

More details:

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

3H-Pyrazol-3-one, 4-[(2-chlorophenyl)methyl]-2-(4,6-dimethyl-2-pyrimidinyl)-2,4-dihydro-5-methyl- [ACD/Index Name]
4-(2-Chlorbenzyl)-2-(4,6-dimethyl-2-pyrimidinyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
4-(2-Chlorobenzyl)-2-(4,6-dimethyl-2-pyrimidinyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
4-(2-Chlorobenzyl)-2-(4,6-diméthyl-2-pyrimidinyl)-5-méthyl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
1-(4,6-dimethylpyrimidin-2-yl)-4-[(2-chlorophenyl)methyl]-3-methyl-2-pyrazolin-5-one
4-(2-chlorobenzyl)-2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
4-(2-Chloro-benzyl)-2-(4,6-dimethyl-pyrimidin-2-yl)-5-methyl-2,4-dihydro-pyrazol-3-one
4-[(2-chlorophenyl)methyl]-2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-4H-pyrazol-3-one
879616-04-3 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 487.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 248.4±26.5 °C
    Index of Refraction: 1.652
    Molar Refractivity: 91.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.25
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 156.61
    ACD/KOC (pH 5.5): 1295.89
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 156.74
    ACD/KOC (pH 7.4): 1296.93
    Polar Surface Area: 58 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 46.5±7.0 dyne/cm
    Molar Volume: 249.6±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-009  (Modified Grain method)
    Subcooled liquid VP: 1.06E-007 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):  0.5042
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.244E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -6.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5726
   Biowin2 (Non-Linear Model)     :   0.1252
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0414  (months      )
   Biowin4 (Primary Survey Model) :   3.0024  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1787
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9488
 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):  1.41E-005 Pa (1.06E-007 mm Hg)
  Log Koa (Koawin est  ): 11.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  0.0311 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.885 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  0.713 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1436 E-12 cm3/molecule-sec
      Half-Life =     0.624 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.487 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7831
      Log Koc:  3.894 

 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 = 3.102 (BCF = 1264)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.32E+004  hours   (2633 days)
    Half-Life from Model Lake : 6.896E+005  hours   (2.873E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.13            15           1000       
   Water     7.78            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  20.8            1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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