ChemSpider 2D Image | 2-Methyl-N-[1-phenyl-4-(1-pyrrolidinylcarbonyl)-1H-pyrazol-5-yl]benzamide | C22H22N4O2

2-Methyl-N-[1-phenyl-4-(1-pyrrolidinylcarbonyl)-1H-pyrazol-5-yl]benzamide

  • Molecular FormulaC22H22N4O2
  • Average mass374.436 Da
  • Monoisotopic mass374.174286 Da
  • ChemSpider ID910772

More details:

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

2-Methyl-N-[1-phenyl-4-(1-pyrrolidinylcarbonyl)-1H-pyrazol-5-yl]benzamid [German] [ACD/IUPAC Name]
2-Methyl-N-[1-phenyl-4-(1-pyrrolidinylcarbonyl)-1H-pyrazol-5-yl]benzamide [ACD/IUPAC Name]
2-Méthyl-N-[1-phényl-4-(1-pyrrolidinylcarbonyl)-1H-pyrazol-5-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-methyl-N-[1-phenyl-4-(1-pyrrolidinylcarbonyl)-1H-pyrazol-5-yl]- [ACD/Index Name]
(2-methylphenyl)-N-[1-phenyl-4-(pyrrolidinylcarbonyl)pyrazol-5-yl]carboxamide
2-methyl-N-[1-phenyl-4-(pyrrolidin-1-ylcarbonyl)-1H-pyrazol-5-yl]benzamide
2-METHYL-N-[1-PHENYL-4-(PYRROLIDINE-1-CARBONYL)-1H-PYRAZOL-5-YL]BENZAMIDE
2-Methyl-N-[2-phenyl-4-(pyrrolidine-1-carbonyl)-2H-pyrazol-3-yl]-benzamide
2-methyl-N-[2-phenyl-4-(pyrrolidine-1-carbonyl)pyrazol-3-yl]benzamide
345288-05-3 [RN]

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

BIM-0044147.P001 [DBID]
CBMicro_044036 [DBID]
MLS000088504 [DBID]
SMR000024124 [DBID]
ZINC00751925 [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: 524.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 271.0±28.7 °C
    Index of Refraction: 1.657
    Molar Refractivity: 109.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 250.82
    ACD/KOC (pH 5.5): 1815.81
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 250.82
    ACD/KOC (pH 7.4): 1815.81
    Polar Surface Area: 67 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 51.5±7.0 dyne/cm
    Molar Volume: 297.2±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-013  (Modified Grain method)
    Subcooled liquid VP: 8.54E-011 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):  22.54
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.19E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.290E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -15.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1723
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2104  (months      )
   Biowin4 (Primary Survey Model) :   3.6547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0540
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8876
 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):  1.14E-008 Pa (8.54E-011 mm Hg)
  Log Koa (Koawin est  ): 18.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  263 
       Octanol/air (Koa) model:  3.51E+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 =  38.9391 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.296 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    :  3089
      Log Koc:  3.490 

 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 = 1.365 (BCF = 23.18)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.19E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.383E+014  hours   (5.764E+012 days)
    Half-Life from Model Lake : 1.509E+015  hours   (6.288E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       8.2e-007        6.59         1000       
   Water     12.8            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.157           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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