ChemSpider 2D Image | N'-[2-Hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]-4-nitro-N-phenylbenzohydrazide | C25H33N3O5

N'-[2-Hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]-4-nitro-N-phenylbenzohydrazide

  • Molecular FormulaC25H33N3O5
  • Average mass455.547 Da
  • Monoisotopic mass455.242035 Da
  • ChemSpider ID3006513

More details:

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

Benzoic acid, 4-nitro-, 2-[2-hydroxy-5-methyl-2-(3-methylbutyl)-1-oxohexyl]-1-phenylhydrazide [ACD/Index Name]
N'-[2-Hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]-4-nitro-N-phenylbenzohydrazid [German] [ACD/IUPAC Name]
N'-[2-Hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]-4-nitro-N-phenylbenzohydrazide [ACD/IUPAC Name]
N'-[2-Hydroxy-5-méthyl-2-(3-méthylbutyl)hexanoyl]-4-nitro-N-phénylbenzohydrazide [French] [ACD/IUPAC Name]
6849-36-1 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.581
    Molar Refractivity: 128.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.92
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2099.61
    ACD/KOC (pH 5.5): 8309.56
    ACD/LogD (pH 7.4): 4.67
    ACD/BCF (pH 7.4): 2091.64
    ACD/KOC (pH 7.4): 8278.00
    Polar Surface Area: 115 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 384.5±3.0 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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-017  (Modified Grain method)
    Subcooled liquid VP: 9.29E-015 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):  0.0276
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.345E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -9.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1698
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8327  (months      )
   Biowin4 (Primary Survey Model) :   2.9335  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9642
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8989
 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):  1.24E-012 Pa (9.29E-015 mm Hg)
  Log Koa (Koawin est  ): 15.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E+006 
       Octanol/air (Koa) model:  257 
   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 =  35.4403 E-12 cm3/molecule-sec
      Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8748
      Log Koc:  3.942 

 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 = 3.183 (BCF = 1526)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.881E+008  hours   (2.034E+007 days)
    Half-Life from Model Lake : 5.325E+009  hours   (2.219E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.0976          7.24         1000       
   Water     7.85            1.44e+003    1000       
   Soil      65.9            2.88e+003    1000       
   Sediment  26.2            1.3e+004     0          
     Persistence Time: 2.52e+003 hr

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