ChemSpider 2D Image | 3-(Phenylhydrazono)-2,4-pentanedione | C11H12N2O2

3-(Phenylhydrazono)-2,4-pentanedione

  • Molecular FormulaC11H12N2O2
  • Average mass204.225 Da
  • Monoisotopic mass204.089874 Da
  • ChemSpider ID87710

More details:

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

2,3,4-Pentanetrione, 3- (phenylhydrazone)
2,3,4-Pentanetrione, 3-(2-phenylhydrazone) [ACD/Index Name]
3-(phenylhydrazinylidene)pentane-2,4-dione
3-(Phenylhydrazono)-2,4-pentandion [German] [ACD/IUPAC Name]
3-(Phenylhydrazono)-2,4-pentanedione [ACD/IUPAC Name]
3-(Phénylhydrazono)-2,4-pentanedione [French] [ACD/IUPAC Name]
3-(phenylhydrazono)pentane-2,4-dione
6134-57-2 [RN]
pentane-2,3,4-trione 3-(N-phenylhydrazone)
2,3,4-pentanetrione 3-(N-phenylhydrazone)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCIOpen2_007253 [DBID]
NSC 102938 [DBID]
NSC102938 [DBID]
ZINC00123619 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 324.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.6±3.0 kJ/mol
    Flash Point: 149.8±23.2 °C
    Index of Refraction: 1.547
    Molar Refractivity: 58.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.84
    ACD/LogD (pH 5.5): 1.23
    ACD/BCF (pH 5.5): 4.46
    ACD/KOC (pH 5.5): 87.72
    ACD/LogD (pH 7.4): -0.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.09
    Polar Surface Area: 59 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 39.6±7.0 dyne/cm
    Molar Volume: 183.4±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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000132  (Modified Grain method)
    Subcooled liquid VP: 0.000547 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):  3.965e+004
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0817e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.946E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -8.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7921
   Biowin2 (Non-Linear Model)     :   0.7314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7249  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3819
   Biowin6 (MITI Non-Linear Model):   0.2566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3658
 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):  0.0729 Pa (0.000547 mm Hg)
  Log Koa (Koawin est  ): 8.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E-005 
       Octanol/air (Koa) model:  0.000137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00148 
       Mackay model           :  0.00328 
       Octanol/air (Koa) model:  0.0108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8619 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.995 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.52
      Log Koc:  1.131 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.819E+007  hours   (7.579E+005 days)
    Half-Life from Model Lake : 1.984E+008  hours   (8.268E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000639        5.99         1000       
   Water     45.8            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 981 hr

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