ChemSpider 2D Image | N'-{Hydroxy[bis(2-methylphenyl)]acetyl}-4-nitro-N-phenylbenzohydrazide | C29H25N3O5

N'-{Hydroxy[bis(2-methylphenyl)]acetyl}-4-nitro-N-phenylbenzohydrazide

  • Molecular FormulaC29H25N3O5
  • Average mass495.526 Da
  • Monoisotopic mass495.179413 Da
  • ChemSpider ID1233237

More details:

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

Benzeneacetic acid, α-hydroxy-2-methyl-α-(2-methylphenyl)-, 2-(4-nitrobenzoyl)-2-phenylhydrazide [ACD/Index Name]
N'-[2-Hydroxy-2,2-bis(2-méthylphényl)acétyl]-4-nitro-N-phénylbenzohydrazide [French] [ACD/IUPAC Name]
N'-{Hydroxy[bis(2-methylphenyl)]acetyl}-4-nitro-N-phenylbenzohydrazid [German] [ACD/IUPAC Name]
N'-{Hydroxy[bis(2-methylphenyl)]acetyl}-4-nitro-N-phenylbenzohydrazide [ACD/IUPAC Name]
6996-21-0 [RN]
N'-[2-hydroxy-2,2-bis(2-methylphenyl)acetyl]-4-nitro-N-phenylbenzohydrazide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.667
    Molar Refractivity: 140.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.31
    ACD/LogD (pH 5.5): 5.27
    ACD/BCF (pH 5.5): 5951.57
    ACD/KOC (pH 5.5): 17516.13
    ACD/LogD (pH 7.4): 5.26
    ACD/BCF (pH 7.4): 5823.25
    ACD/KOC (pH 7.4): 17138.47
    Polar Surface Area: 115 Å2
    Polarizability: 55.5±0.5 10-24cm3
    Surface Tension: 60.6±3.0 dyne/cm
    Molar Volume: 375.8±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-021  (Modified Grain method)
    Subcooled liquid VP: 1.22E-017 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):  0.122
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.212E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -13.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2601
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5947  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7388  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0324
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8599
 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):  1.63E-015 Pa (1.22E-017 mm Hg)
  Log Koa (Koawin est  ): 17.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+009 
       Octanol/air (Koa) model:  4.89E+004 
   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 =  30.6971 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.181 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    :  1.291E+005
      Log Koc:  5.111 

 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 = 2.372 (BCF = 235.5)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.086E+012  hours   (4.525E+010 days)
    Half-Life from Model Lake : 1.185E+013  hours   (4.937E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.0508          8.36         1000       
   Water     5.65            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  2.36            3.89e+004    0          
     Persistence Time: 5.33e+003 hr

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