Found 7482 results

Search term: MF = 'C_{19}H_{25}N_{5}O_{3}'
ChemSpider 2D Image | (4E)-2-(4-Nitrophenyl)-4-{[(4-piperidinylmethyl)amino]methylene}-5-propyl-2,4-dihydro-3H-pyrazol-3-one | C19H25N5O3

(4E)-2-(4-Nitrophenyl)-4-{[(4-piperidinylmethyl)amino]methylene}-5-propyl-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC19H25N5O3
  • Average mass371.434 Da
  • Monoisotopic mass371.195740 Da
  • ChemSpider ID4660486

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-2-(4-Nitrophenyl)-4-{[(4-piperidinylmethyl)amino]methylen}-5-propyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4E)-2-(4-Nitrophenyl)-4-{[(4-piperidinylmethyl)amino]methylene}-5-propyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4E)-2-(4-Nitrophényl)-4-{[(4-pipéridinylméthyl)amino]méthylène}-5-propyl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
(4E)-2-(4-Nitrophenyl)-4-{[(piperidin-4-ylmethyl)amino]methylene}-5-propyl-2,4-dihydro-3H-pyrazol-3-one
3H-Pyrazol-3-one, 2,4-dihydro-2-(4-nitrophenyl)-4-[[(4-piperidinylmethyl)amino]methylene]-5-propyl-, (4E)- [ACD/Index Name]
(4E)-2-(4-nitrophenyl)-4-[(piperidin-4-ylmethylamino)methylidene]-5-propylpyrazol-3-one
(4E)-2-(4-nitrophenyl)-4-{[(piperidin-4-ylmethyl)amino]methylidene}-5-propyl-2,4-dihydro-3H-pyrazol-3-one
2-(4-Nitrophenyl)-4-{[(4-piperidinylmethyl)amino]methylene}-5-propyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
2-(4-Nitro-phenyl)-4-{[(piperidin-4-ylmethyl)-amino]-methylene}-5-propyl-2,4-dihydro-pyrazol-3-one
374550-48-8 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 531.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.4±32.9 °C
    Index of Refraction: 1.650
    Molar Refractivity: 101.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): -2.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 103 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 54.8±7.0 dyne/cm
    Molar Volume: 279.5±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.55E-012  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  2.064
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  876.76 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 :   5.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.788E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -14.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5733
   Biowin2 (Non-Linear Model)     :   0.0721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2348
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0791
 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):  1.91E-007 Pa (1.43E-009 mm Hg)
  Log Koa (Koawin est  ): 18.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.7 
       Octanol/air (Koa) model:  3.04E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.0182 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.686 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.419E+004
      Log Koc:  4.870 

 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 = 1.966 (BCF = 92.51)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.98E+013  hours   (8.248E+011 days)
    Half-Life from Model Lake :  2.16E+014  hours   (8.998E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       4.13e-007       1.36         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.769           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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