ChemSpider 2D Image | 1-(4-Fluorophenyl)-3-methyl-N-[3-(4-morpholinyl)propyl]-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide | C22H26FN5O2

1-(4-Fluorophenyl)-3-methyl-N-[3-(4-morpholinyl)propyl]-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide

  • Molecular FormulaC22H26FN5O2
  • Average mass411.473 Da
  • Monoisotopic mass411.207062 Da
  • ChemSpider ID20368820

More details:

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

1-(4-Fluorophenyl)-3-methyl-N-[3-(4-morpholinyl)propyl]-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
1-(4-Fluorophényl)-3-méthyl-N-[3-(4-morpholinyl)propyl]-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-3-methyl-N-[3-(4-morpholinyl)propyl]-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxamide, 1-(4-fluorophenyl)-3-methyl-N-[3-(4-morpholinyl)propyl]-5-(1H-pyrrol-1-yl)- [ACD/Index Name]
1-(4-FLUOROPHENYL)-3-METHYL-N-[3-(MORPHOLIN-4-YL)PROPYL]-5-(1H-PYRROL-1-YL)-1H-PYRAZOLE-4-CARBOXAMIDE
1-(4-FLUOROPHENYL)-3-METHYL-N-[3-(MORPHOLIN-4-YL)PROPYL]-5-(PYRROL-1-YL)PYRAZOLE-4-CARBOXAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 583.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.6±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 113.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.82
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 21.97
ACD/KOC (pH 7.4): 278.66
Polar Surface Area: 64 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 320.1±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-013  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  32.22
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3338.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.806E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -22.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5461
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4904  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1067  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1170
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6012
 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):  1.73E-008 Pa (1.3E-010 mm Hg)
  Log Koa (Koawin est  ): 24.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  173 
       Octanol/air (Koa) model:  1.78E+012 
   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 = 311.0071 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.762 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.998E+004
      Log Koc:  4.477 

 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 = 1.019 (BCF = 10.45)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.076E+021  hours   (8.651E+019 days)
    Half-Life from Model Lake : 2.265E+022  hours   (9.438E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       2.49e-014       0.825        1000       
   Water     17.5            4.32e+003    1000       
   Soil      82.4            8.64e+003    1000       
   Sediment  0.0981          3.89e+004    0          
     Persistence Time: 3.71e+003 hr

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