ChemSpider 2D Image | N-Cyclopropyl-4-({[3-(4-fluorophenyl)-6-oxo-1(6H)-pyridazinyl]acetyl}amino)benzamide | C22H19FN4O3

N-Cyclopropyl-4-({[3-(4-fluorophenyl)-6-oxo-1(6H)-pyridazinyl]acetyl}amino)benzamide

  • Molecular FormulaC22H19FN4O3
  • Average mass406.410 Da
  • Monoisotopic mass406.144104 Da
  • ChemSpider ID2475521

More details:

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

1(6H)-Pyridazineacetamide, N-[4-[(cyclopropylamino)carbonyl]phenyl]-3-(4-fluorophenyl)-6-oxo- [ACD/Index Name]
N-Cyclopropyl-4-({[3-(4-fluorophenyl)-6-oxo-1(6H)-pyridazinyl]acetyl}amino)benzamide [ACD/IUPAC Name]
N-Cyclopropyl-4-({[3-(4-fluorphenyl)-6-oxo-1(6H)-pyridazinyl]acetyl}amino)benzamid [German] [ACD/IUPAC Name]
N-Cyclopropyl-4-({2-[3-(4-fluorophényl)-6-oxo-1(6H)-pyridazinyl]acétyl}amino)benzamide [French] [ACD/IUPAC Name]
N-Cyclopropyl-4-{2-[3-(4-fluoro-phenyl)-6-oxo-6H-pyridazin-1-yl]-acetylamino}-benzamide
N-CYCLOPROPYL-4-{2-[3-(4-FLUOROPHENYL)-6-OXOPYRIDAZIN-1-YL]ACETAMIDO}BENZAMIDE

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

ASN 06747382 [DBID]
MLS000527712 [DBID]
SMR000120286 [DBID]
ZINC04968090 [DBID]

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: 1.671
Molar Refractivity: 109.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.09
ACD/KOC (pH 5.5): 126.78
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.09
ACD/KOC (pH 7.4): 126.78
Polar Surface Area: 91 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 292.1±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-016  (Modified Grain method)
    Subcooled liquid VP: 5.85E-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):  25.03
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -15.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1644
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7857  (months      )
   Biowin4 (Primary Survey Model) :   3.6857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0469
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3847
 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):  7.8E-011 Pa (5.85E-013 mm Hg)
  Log Koa (Koawin est  ): 18.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E+004 
       Octanol/air (Koa) model:  4.78E+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 =  49.1981 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.609 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  5943
      Log Koc:  3.774 

 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 = 1.146 (BCF = 14.01)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.735E+014  hours   (1.556E+013 days)
    Half-Life from Model Lake : 4.075E+015  hours   (1.698E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       6.36e-005       5.05         1000       
   Water     16              1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

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