ChemSpider 2D Image | 2-[(2-Methyl-3-nitrophenyl)hydrazono]-1,3-diphenyl-1,3-propanedione | C22H17N3O4

2-[(2-Methyl-3-nitrophenyl)hydrazono]-1,3-diphenyl-1,3-propanedione

  • Molecular FormulaC22H17N3O4
  • Average mass387.388 Da
  • Monoisotopic mass387.121918 Da
  • ChemSpider ID2392130

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

1,2,3-Propanetrione, 1,3-diphenyl-, 2-[2-(2-methyl-3-nitrophenyl)hydrazone] [ACD/Index Name]
2-[(2-Methyl-3-nitrophenyl)hydrazono]-1,3-diphenyl-1,3-propandion [German] [ACD/IUPAC Name]
2-[(2-Methyl-3-nitrophenyl)hydrazono]-1,3-diphenyl-1,3-propanedione [ACD/IUPAC Name]
2-[(2-Méthyl-3-nitrophényl)hydrazono]-1,3-diphényl-1,3-propanedione [French] [ACD/IUPAC Name]
2-[(2-Methyl-3-nitrophenyl)hydrazono]-1,3-diphenylpropane-1,3-dione
2-[(2-Methyl-3-nitro-phenyl)-hydrazono]-1,3-diphenyl-propane-1,3-dione
1,2,3-propanetrione, 1,3-diphenyl-, 2-[(2-methyl-3-nitrophenyl)hydrazone]
1,3-diphenyl-1,2,3-propanetrione 2-[N-(2-methyl-3-nitrophenyl)hydrazone]
1,3-diphenylpropane-1,2,3-trione 2-({3-nitro-2-methylphenyl}hydrazone)
1,3-diphenylpropane-1,2,3-trione 2-[(2-methyl-3-nitrophenyl)hydrazone]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40487379 [DBID]
BAS 02228562 [DBID]
ZINC04616771 [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: 544.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 282.8±32.9 °C
    Index of Refraction: 1.626
    Molar Refractivity: 109.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 2108.37
    ACD/KOC (pH 5.5): 8134.87
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 301.89
    ACD/KOC (pH 7.4): 1164.80
    Polar Surface Area: 104 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 51.3±7.0 dyne/cm
    Molar Volume: 309.5±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-011  (Modified Grain method)
    Subcooled liquid VP: 3.04E-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):  0.3812
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.541E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -12.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5826
   Biowin2 (Non-Linear Model)     :   0.1504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0977  (months      )
   Biowin4 (Primary Survey Model) :   3.0772  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2442
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3378
 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):  4.05E-007 Pa (3.04E-009 mm Hg)
  Log Koa (Koawin est  ): 16.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4 
       Octanol/air (Koa) model:  1.24E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2601 E-12 cm3/molecule-sec
      Half-Life =     1.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.432E+004
      Log Koc:  4.156 

 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 = 2.539 (BCF = 346.2)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.468E+011  hours   (6.117E+009 days)
    Half-Life from Model Lake : 1.601E+012  hours   (6.673E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       1.6e-005        31.1         1000       
   Water     8.2             1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  4.09            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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