ChemSpider 2D Image | (4Z)-1-(4-Fluorophenyl)-4-{4-[methyl(3-methylbutyl)amino]benzylidene}-3,5-pyrazolidinedione | C22H24FN3O2

(4Z)-1-(4-Fluorophenyl)-4-{4-[methyl(3-methylbutyl)amino]benzylidene}-3,5-pyrazolidinedione

  • Molecular FormulaC22H24FN3O2
  • Average mass381.443 Da
  • Monoisotopic mass381.185242 Da
  • ChemSpider ID870467

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-1-(4-Fluorophenyl)-4-{4-[methyl(3-methylbutyl)amino]benzylidene}-3,5-pyrazolidinedione [ACD/IUPAC Name]
(4Z)-1-(4-Fluorophényl)-4-{4-[méthyl(3-méthylbutyl)amino]benzylidène}-3,5-pyrazolidinedione [French] [ACD/IUPAC Name]
(4Z)-1-(4-Fluorophenyl)-4-{4-[methyl(3-methylbutyl)amino]benzylidene}pyrazolidine-3,5-dione
(4Z)-1-(4-Fluorphenyl)-4-{4-[methyl(3-methylbutyl)amino]benzyliden}-3,5-pyrazolidindion [German] [ACD/IUPAC Name]
3,5-Pyrazolidinedione, 1-(4-fluorophenyl)-4-[[4-[methyl(3-methylbutyl)amino]phenyl]methylene]-, (4Z)- [ACD/Index Name]
(4Z)-1-(4-FLUOROPHENYL)-4-[[4-[METHYL(3-METHYLBUTYL)AMINO]PHENYL]METHYLIDENE]PYRAZOLIDINE-3,5-DIONE
1-(4-fluorophenyl)-4-({4-[methyl(3-methylbutyl)amino]phenyl}methylene)-1,2-diazolidine-3,5-dione
1-(4-fluorophenyl)-4-{4-[isopentyl(methyl)amino]benzylidene}-3,5-pyrazolidinedione
341530-37-8 [RN]
LCXBESUVNGDHSN-ZHZULCJRSA-N

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

AN-023/13436011 [DBID]
ZINC00666574 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.622
    Molar Refractivity: 108.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.67
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 298.90
    ACD/KOC (pH 5.5): 2005.17
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 305.87
    ACD/KOC (pH 7.4): 2051.90
    Polar Surface Area: 53 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 309.4±3.0 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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-012  (Modified Grain method)
    Subcooled liquid VP: 3.71E-010 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):  0.8174
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.903E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -10.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4493
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6945  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0229  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7418
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4283
 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):  4.95E-008 Pa (3.71E-010 mm Hg)
  Log Koa (Koawin est  ): 15.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.6 
       Octanol/air (Koa) model:  356 
   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 = 174.2033 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  1.18E+005
      Log Koc:  5.072 

 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 = 2.625 (BCF = 421.9)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.249E+009  hours   (1.354E+008 days)
    Half-Life from Model Lake : 3.544E+010  hours   (1.477E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.00192         1.32         1000       
   Water     4.08            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  3.99            3.89e+004    0          
     Persistence Time: 7.53e+003 hr

    Click to predict properties on the Chemicalize site


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