Found 251 results

Search term: MF = 'C_{21}H_{16}F_{3}N_{5}O_{3}'
ChemSpider 2D Image | 2-(4-Methyl-7-oxo-1-phenyl-1,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide | C21H16F3N5O3

2-(4-Methyl-7-oxo-1-phenyl-1,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide

  • Molecular FormulaC21H16F3N5O3
  • Average mass443.379 Da
  • Monoisotopic mass443.120514 Da
  • ChemSpider ID20986376

More details:

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

2-(4-Methyl-7-oxo-1-phenyl-1,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)-N-[4-(trifluormethoxy)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Methyl-7-oxo-1-phenyl-1,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide [ACD/IUPAC Name]
2-(4-Méthyl-7-oxo-1-phényl-1,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)-N-[4-(trifluorométhoxy)phényl]acétamide [French] [ACD/IUPAC Name]
6H-Pyrazolo[3,4-d]pyridazine-6-acetamide, 1,7-dihydro-4-methyl-7-oxo-1-phenyl-N-[4-(trifluoromethoxy)phenyl]- [ACD/Index Name]
2-(4-methyl-7-oxo-1-phenyl-1H-pyrazolo[3,4-d]pyridazin-6(7H)-yl)-N-(4-(trifluoromethoxy)phenyl)acetamide
2-{4-methyl-7-oxo-1-phenyl-1H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl}-N-[4-(trifluoromethoxy)phenyl]acetamide
941884-17-9 [RN]

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: 1.632
Molar Refractivity: 109.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.78
ACD/KOC (pH 5.5): 578.85
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.78
ACD/KOC (pH 7.4): 578.84
Polar Surface Area: 89 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 306.3±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-014  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  1.586
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.166E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -15.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4862
   Biowin2 (Non-Linear Model)     :   0.0981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6161  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2211  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1009
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3435
 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):  2.15E-009 Pa (1.61E-011 mm Hg)
  Log Koa (Koawin est  ): 18.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+003 
       Octanol/air (Koa) model:  1.04E+006 
   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 =  89.9765 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.427 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    :  1.548E+004
      Log Koc:  4.190 

 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 = 2.018 (BCF = 104.2)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.322E+013  hours   (2.634E+012 days)
    Half-Life from Model Lake : 6.897E+014  hours   (2.874E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       3.65e-006       2.85         1000       
   Water     4.74            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.561           3.89e+004    0          
     Persistence Time: 7.62e+003 hr

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