ChemSpider 2D Image | (4Z)-2-(4-Fluorophenyl)-5-methyl-4-{1-[(3-pyridinylmethyl)amino]ethylidene}-2,4-dihydro-3H-pyrazol-3-one | C18H17FN4O

(4Z)-2-(4-Fluorophenyl)-5-methyl-4-{1-[(3-pyridinylmethyl)amino]ethylidene}-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC18H17FN4O
  • Average mass324.352 Da
  • Monoisotopic mass324.138641 Da
  • ChemSpider ID5002070
  • Double-bond stereo - Double-bond stereo


More details:






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

(4Z)-2-(4-Fluorophenyl)-5-methyl-4-{1-[(3-pyridinylmethyl)amino]ethylidene}-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4Z)-2-(4-Fluorophényl)-5-méthyl-4-{1-[(3-pyridinylméthyl)amino]éthylidène}-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
(4Z)-2-(4-Fluorphenyl)-5-methyl-4-{1-[(3-pyridinylmethyl)amino]ethyliden}-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 2-(4-fluorophenyl)-2,4-dihydro-5-methyl-4-[1-[(3-pyridinylmethyl)amino]ethylidene]-, (4Z)- [ACD/Index Name]
(4Z)-2-(4-fluorophenyl)-5-methyl-4-[1-(pyridin-3-ylmethylamino)ethylidene]pyrazol-3-one
(4Z)-2-(4-fluorophenyl)-5-methyl-4-{1-[(pyridin-3-ylmethyl)amino]ethylidene}-2,4-dihydro-3H-pyrazol-3-one
2-(4-Fluoro-phenyl)-5-methyl-4-{1-[(pyridin-3-ylmethyl)-amino]-ethylidene}-2,4-dihydro-pyrazol-3-one
879073-46-8 [RN]

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

ASN 15375284 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 472.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.6±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 91.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.24
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 3.66
ACD/KOC (pH 7.4): 54.55
Polar Surface Area: 58 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 260.2±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-009  (Modified Grain method)
    Subcooled liquid VP: 1.29E-007 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):  715
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5363.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.092E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -12.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2176
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8857  (months      )
   Biowin4 (Primary Survey Model) :   3.4178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2248
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7245
 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):  1.72E-005 Pa (1.29E-007 mm Hg)
  Log Koa (Koawin est  ): 15.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  740 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.863 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.1999 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.281 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): 0.898 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.564E+004
      Log Koc:  4.933 

 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 = 1.456 (BCF = 28.59)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.059E+011  hours   (8.581E+009 days)
    Half-Life from Model Lake : 2.247E+012  hours   (9.361E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       2.74e-007       2.32         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr




                    

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