ChemSpider 2D Image | 1-[3-(Aminomethyl)phenyl]-3-cyano-N-[2-fluoro-4-(2-methyl-1H-imidazol-1-yl)phenyl]-1H-pyrazole-5-carboxamide | C22H18FN7O

1-[3-(Aminomethyl)phenyl]-3-cyano-N-[2-fluoro-4-(2-methyl-1H-imidazol-1-yl)phenyl]-1H-pyrazole-5-carboxamide

  • Molecular FormulaC22H18FN7O
  • Average mass415.423 Da
  • Monoisotopic mass415.155701 Da
  • ChemSpider ID8063739

More details:






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

1-[3-(Aminomethyl)phenyl]-3-cyan-N-[2-fluor-4-(2-methyl-1H-imidazol-1-yl)phenyl]-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
1-[3-(Aminomethyl)phenyl]-3-cyano-N-[2-fluoro-4-(2-methyl-1H-imidazol-1-yl)phenyl]-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
1-[3-(Aminométhyl)phényl]-3-cyano-N-[2-fluoro-4-(2-méthyl-1H-imidazol-1-yl)phényl]-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrazole-5-carboxamide, 1-[3-(aminomethyl)phenyl]-3-cyano-N-[2-fluoro-4-(2-methyl-1H-imidazol-1-yl)phenyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.691
Molar Refractivity: 115.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): -2.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.33
Polar Surface Area: 115 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 301.0±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-016  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  38.01
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.149E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -24.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4654
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6872  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3768  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2069
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8879
 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):  3.65E-011 Pa (2.74E-013 mm Hg)
  Log Koa (Koawin est  ): 26.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E+004 
       Octanol/air (Koa) model:  3.56E+013 
   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 = 134.9856 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.951 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    :  6963
      Log Koc:  3.843 

 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 = 0.693 (BCF = 4.934)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.095E+023  hours   (4.562E+021 days)
    Half-Life from Model Lake : 1.194E+024  hours   (4.976E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       4.32e-013       1.9          1000       
   Water     28.7            4.32e+003    1000       
   Soil      71.2            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 2.56e+003 hr




                    

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