ChemSpider 2D Image | N-[3-(1H-Benzimidazol-1-yl)propyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridazinecarboxamide | C23H20F3N5O2

N-[3-(1H-Benzimidazol-1-yl)propyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridazinecarboxamide

  • Molecular FormulaC23H20F3N5O2
  • Average mass455.432 Da
  • Monoisotopic mass455.156921 Da
  • ChemSpider ID10995905

More details:

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

3-Pyridazinecarboxamide, N-[3-(1H-benzimidazol-1-yl)propyl]-1,4-dihydro-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
N-[3-(1H-Benzimidazol-1-yl)propyl]-6-methyl-4-oxo-1-[2-(trifluormethyl)phenyl]-1,4-dihydro-3-pyridazincarboxamid [German] [ACD/IUPAC Name]
N-[3-(1H-Benzimidazol-1-yl)propyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridazinecarboxamide [ACD/IUPAC Name]
N-[3-(1H-Benzimidazol-1-yl)propyl]-6-méthyl-4-oxo-1-[2-(trifluorométhyl)phényl]-1,4-dihydro-3-pyridazinecarboxamide [French] [ACD/IUPAC Name]

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: 1.623
Molar Refractivity: 117.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 65.67
ACD/KOC (pH 5.5): 609.36
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 103.78
ACD/KOC (pH 7.4): 963.09
Polar Surface Area: 80 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 331.9±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-015  (Modified Grain method)
    Subcooled liquid VP: 2.28E-012 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):  0.2018
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.642E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -13.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2273
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6031  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0995  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1175
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0577
 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):  3.04E-010 Pa (2.28E-012 mm Hg)
  Log Koa (Koawin est  ): 18.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E+003 
       Octanol/air (Koa) model:  4.26E+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 =  92.8298 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.383 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  8.916E+004
      Log Koc:  4.950 

 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 = 2.757 (BCF = 571.3)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.866E+012  hours   (1.194E+011 days)
    Half-Life from Model Lake : 3.126E+013  hours   (1.303E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.000546        2.48         1000       
   Water     3.64            4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  5.4             3.89e+004    0          
     Persistence Time: 8.42e+003 hr

Click to predict properties on the Chemicalize site


Advertisement