ChemSpider 2D Image | MFCD00358553 | C18H16N4O4

MFCD00358553

  • Molecular FormulaC18H16N4O4
  • Average mass352.344 Da
  • Monoisotopic mass352.117157 Da
  • ChemSpider ID11730665

  • Double-bond stereo - Double-bond stereo

More details:

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

3H-Pyrazol-3-one, 1,2-dihydro-4-[[(1E)-(2-hydroxy-5-nitrophenyl)methylene]amino]-1,5-dimethyl-2-phenyl- [ACD/Index Name]
4-[(E)-(2-Hydroxy-5-nitrobenzyliden)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
4-[(E)-(2-Hydroxy-5-nitrobenzylidene)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
4-[(E)-(2-Hydroxy-5-nitrobenzylidène)amino]-1,5-diméthyl-2-phényl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
4-{[(E)-(2-Hydroxy-5-nitrophenyl)methylene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
MFCD00358553
(E)-4-((2-hydroxy-5-nitrobenzylidene)amino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
4-((2-HO-5-NITRO-BENZYLIDENE)-AMINO)-1,5-DIMETHYL-2-PH-1,2-DIHYDRO-PYRAZOL-3-ONE
4-({2-hydroxy-5-nitrobenzylidene}amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
4-[(1E)-2-(2-hydroxy-5-nitrophenyl)-1-azavinyl]-2,3-dimethyl-1-phenyl-3-pyrazo lin-5-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 527.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 272.8±32.9 °C
    Index of Refraction: 1.655
    Molar Refractivity: 95.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 0.70
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.74
    ACD/LogD (pH 7.4): 0.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.25
    Polar Surface Area: 102 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 56.0±7.0 dyne/cm
    Molar Volume: 261.2±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-012  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  128.9
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.222E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -14.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5187
   Biowin2 (Non-Linear Model)     :   0.1424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3293  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4027
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0314
 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):  3.81E-008 Pa (2.86E-010 mm Hg)
  Log Koa (Koawin est  ): 17.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.7 
       Octanol/air (Koa) model:  4.23E+004 
   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 =  34.7697 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.691 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.58E+004
      Log Koc:  4.747 

 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 = 1.326 (BCF = 21.21)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.814E+013  hours   (7.556E+011 days)
    Half-Life from Model Lake : 1.978E+014  hours   (8.243E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       2.33e-006       5.66         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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