ChemSpider 2D Image | MFCD00030503 | C18H16N4O3

MFCD00030503

  • Molecular FormulaC18H16N4O3
  • Average mass336.345 Da
  • Monoisotopic mass336.122253 Da
  • ChemSpider ID601858

  • Double-bond stereo - Double-bond stereo

More details:

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

1,5-Dimethyl-4-[(3-nitro-benzylidene)-amino]-2-phenyl-1,2-dihydro-pyrazol-3-one
1,5-Dimethyl-4-[(E)-(3-nitrobenzyliden)amino]-2-phenyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
1,5-Dimethyl-4-[(E)-(3-nitrobenzylidene)amino]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
1,5-Diméthyl-4-[(E)-(3-nitrobenzylidène)amino]-2-phényl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
1,5-Dimethyl-4-{[(E)-(3-nitrophenyl)methylene]amino}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
1,5-dimethyl-4-{[(E)-(3-nitrophenyl)methylidene]amino}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-4-[[(1E)-(3-nitrophenyl)methylene]amino]-2-phenyl- [ACD/Index Name]
72425-89-9 [RN]
MFCD00030503
(E)-1,5-dimethyl-4-((3-nitrobenzylidene)amino)-2-phenyl-1H-pyrazol-3(2H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00405086 [DBID]
ZINC00061131 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 482.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 245.7±31.5 °C
    Index of Refraction: 1.639
    Molar Refractivity: 95.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 2.65
    ACD/KOC (pH 5.5): 31.30
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 36.32
    ACD/KOC (pH 7.4): 428.49
    Polar Surface Area: 82 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 264.0±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-010  (Modified Grain method)
    Subcooled liquid VP: 2.07E-008 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):  20.89
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  531.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.174E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -10.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4105
   Biowin2 (Non-Linear Model)     :   0.0775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3083  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4111
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1447
 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):  2.76E-006 Pa (2.07E-008 mm Hg)
  Log Koa (Koawin est  ): 13.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  3.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0215 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.275 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): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.375E+004
      Log Koc:  4.528 

 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 = 1.251 (BCF = 17.84)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.845E+009  hours   (7.687E+007 days)
    Half-Life from Model Lake : 2.013E+010  hours   (8.386E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.000294        6.32         1000       
   Water     15.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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