ChemSpider 2D Image | N-Cyclohexyl-2-[1-(4-fluorophenyl)-4-isopropyl-7-oxo-1,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl]acetamide | C22H26FN5O2

N-Cyclohexyl-2-[1-(4-fluorophenyl)-4-isopropyl-7-oxo-1,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl]acetamide

  • Molecular FormulaC22H26FN5O2
  • Average mass411.473 Da
  • Monoisotopic mass411.207062 Da
  • ChemSpider ID20986977

More details:

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

6H-Pyrazolo[3,4-d]pyridazine-6-acetamide, N-cyclohexyl-1-(4-fluorophenyl)-1,7-dihydro-4-(1-methylethyl)-7-oxo- [ACD/Index Name]
N-Cyclohexyl-2-[1-(4-fluorophenyl)-4-isopropyl-7-oxo-1,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl]acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-[1-(4-fluorophényl)-4-isopropyl-7-oxo-1,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl]acétamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-2-[1-(4-fluorphenyl)-4-isopropyl-7-oxo-1,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl]acetamid [German] [ACD/IUPAC Name]
946253-58-3 [RN]
N-cyclohexyl-2-(1-(4-fluorophenyl)-4-isopropyl-7-oxo-1H-pyrazolo[3,4-d]pyridazin-6(7H)-yl)acetamide
N-cyclohexyl-2-[1-(4-fluorophenyl)-7-oxo-4-(propan-2-yl)-1H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl]acetamide

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: 1.659
Molar Refractivity: 112.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.83
ACD/KOC (pH 5.5): 450.93
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.83
ACD/KOC (pH 7.4): 450.93
Polar Surface Area: 80 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 303.9±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.29E-014  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  0.8756
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.508E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -13.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0482
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8287  (months      )
   Biowin4 (Primary Survey Model) :   3.4730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2163
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0686
 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):  4.25E-009 Pa (3.19E-011 mm Hg)
  Log Koa (Koawin est  ): 17.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  705 
       Octanol/air (Koa) model:  1.14E+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 = 119.2372 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.076 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    :  2.38E+004
      Log Koc:  4.377 

 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 = 2.431 (BCF = 269.7)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.912E+012  hours   (7.969E+010 days)
    Half-Life from Model Lake : 2.086E+013  hours   (8.693E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.000147        2.15         1000       
   Water     8.41            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.99            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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