ChemSpider 2D Image | (4Z)-4-{[(2-Ethylphenyl)amino]methylene}-2-(4-nitrophenyl)-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one | C19H15F3N4O3

(4Z)-4-{[(2-Ethylphenyl)amino]methylene}-2-(4-nitrophenyl)-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC19H15F3N4O3
  • Average mass404.343 Da
  • Monoisotopic mass404.109619 Da
  • ChemSpider ID4449088

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-{[(2-Ethylphenyl)amino]methylen}-2-(4-nitrophenyl)-5-(trifluormethyl)-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4Z)-4-{[(2-Ethylphenyl)amino]methylene}-2-(4-nitrophenyl)-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4Z)-4-{[(2-Éthylphényl)amino]méthylène}-2-(4-nitrophényl)-5-(trifluorométhyl)-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 4-[[(2-ethylphenyl)amino]methylene]-2,4-dihydro-2-(4-nitrophenyl)-5-(trifluoromethyl)-, (4Z)- [ACD/Index Name]
(4Z)-4-{[(2-ethylphenyl)amino]methylidene}-2-(4-nitrophenyl)-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
(4Z)-4-{[(2-ETHYLPHENYL)AMINO]METHYLIDENE}-2-(4-NITROPHENYL)-5-(TRIFLUOROMETHYL)PYRAZOL-3-ONE
4-[(2-Ethyl-phenylamino)-methylene]-2-(4-nitro-phenyl)-5-trifluoromethyl-2,4-dihydro-pyrazol-3-one
4-{[(2-ethylphenyl)amino]methylene}-1-(4-nitrophenyl)-3-(trifluoromethyl)-1,2-diazolin-5-one

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

A1410/0063030 [DBID]
ZINC04181415 [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: 466.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.6±31.5 °C
Index of Refraction: 1.601
Molar Refractivity: 99.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 510.17
ACD/KOC (pH 5.5): 3013.11
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 513.32
ACD/KOC (pH 7.4): 3031.72
Polar Surface Area: 91 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 288.8±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-011  (Modified Grain method)
    Subcooled liquid VP: 7.96E-009 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):  0.03124
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.046E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -10.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4495
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4133  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7047  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7673
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6941
 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):  1.06E-006 Pa (7.96E-009 mm Hg)
  Log Koa (Koawin est  ): 16.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83 
       Octanol/air (Koa) model:  4.54E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.8730 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.761 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.747E+005
      Log Koc:  5.574 

 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 = 3.424 (BCF = 2657)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.886E+009  hours   (1.619E+008 days)
    Half-Life from Model Lake : 4.239E+010  hours   (1.766E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       6.39e-005       3.45         1000       
   Water     2.24            4.32e+003    1000       
   Soil      74.4            8.64e+003    1000       
   Sediment  23.4            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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