ChemSpider 2D Image | 3-(4-METHYL-2-NITROPHENOXYMETHYL)BENZOHYDRAZIDE | C15H15N3O4

3-(4-METHYL-2-NITROPHENOXYMETHYL)BENZOHYDRAZIDE

  • Molecular FormulaC15H15N3O4
  • Average mass301.297 Da
  • Monoisotopic mass301.106262 Da
  • ChemSpider ID5511726

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

3-(4-METHYL-2-NITROPHENOXYMETHYL)BENZOHYDRAZIDE
3-[(4-Methyl-2-nitrophenoxy)methyl]benzohydrazid [German] [ACD/IUPAC Name]
3-[(4-Methyl-2-nitrophenoxy)methyl]benzohydrazide [ACD/IUPAC Name]
3-[(4-Méthyl-2-nitrophénoxy)méthyl]benzohydrazide [French] [ACD/IUPAC Name]
3-[(4-Methyl-2-nitrophenoxy)methyl]benzoic acid hydrazide
832737-80-1 [RN]
Benzoic acid, 3-[(4-methyl-2-nitrophenoxy)methyl]-, hydrazide [ACD/Index Name]
3-(4-Methyl-2-nitro-phenoxymethyl)-benzoic acid hy
3-(4-Methyl-2-nitro-phenoxymethyl)-benzoic acid hydrazide
3-(4-METHYL-2-NITRO-PHENOXYMETHYL)-BENZOIC ACIDHYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04294114 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.626
    Molar Refractivity: 81.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.72
    ACD/KOC (pH 5.5): 163.84
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.75
    ACD/KOC (pH 7.4): 164.37
    Polar Surface Area: 110 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 229.8±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-010  (Modified Grain method)
    Subcooled liquid VP: 2.71E-008 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):  34.05
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.190E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -14.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4856
   Biowin2 (Non-Linear Model)     :   0.2783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2308  (months      )
   Biowin4 (Primary Survey Model) :   3.3132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5063
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2471
 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):  3.61E-006 Pa (2.71E-008 mm Hg)
  Log Koa (Koawin est  ): 16.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  1.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7935 E-12 cm3/molecule-sec
      Half-Life =     0.637 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5439
      Log Koc:  3.735 

 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 = 1.247 (BCF = 17.66)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.293E+012  hours   (2.205E+011 days)
    Half-Life from Model Lake : 5.774E+013  hours   (2.406E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       5.12e-008       15.3         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

    Click to predict properties on the Chemicalize site


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