ChemSpider 2D Image | 3-[(2-Bromo-5-nitrophenyl)hydrazono]-2,4-pentanedione | C11H10BrN3O4

3-[(2-Bromo-5-nitrophenyl)hydrazono]-2,4-pentanedione

  • Molecular FormulaC11H10BrN3O4
  • Average mass328.119 Da
  • Monoisotopic mass326.985474 Da
  • ChemSpider ID4261840

More details:

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

2,3,4-Pentanetrione, 3-[2-(2-bromo-5-nitrophenyl)hydrazone] [ACD/Index Name]
3-[(2-Brom-5-nitrophenyl)hydrazono]-2,4-pentandion [German] [ACD/IUPAC Name]
3-[(2-Bromo-5-nitrophenyl)hydrazono]-2,4-pentanedione [ACD/IUPAC Name]
3-[(2-Bromo-5-nitrophényl)hydrazono]-2,4-pentanedione [French] [ACD/IUPAC Name]
3-[(2-Bromo-5-nitrophenyl)hydrazono]pentane-2,4-dione

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

ZINC04070968 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 419.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.4±31.5 °C
Index of Refraction: 1.627
Molar Refractivity: 71.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.33
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.59
Polar Surface Area: 104 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 55.2±7.0 dyne/cm
Molar Volume: 201.4±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-007  (Modified Grain method)
    Subcooled liquid VP: 4.35E-006 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):  808.8
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.847E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -11.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1896
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1235  (months      )
   Biowin4 (Primary Survey Model) :   3.0680  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0239
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6072
 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):  0.00058 Pa (4.35E-006 mm Hg)
  Log Koa (Koawin est  ): 12.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00517 
       Octanol/air (Koa) model:  0.446 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.157 
       Mackay model           :  0.293 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2723 E-12 cm3/molecule-sec
      Half-Life =     8.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   100.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.79
      Log Koc:  1.411 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.467E+010  hours   (6.112E+008 days)
    Half-Life from Model Lake :   1.6E+011  hours   (6.668E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       9.89e-007       202          1000       
   Water     45.9            1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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