ChemSpider 2D Image | 2-(4-Methyl-2-nitrophenoxy)acetohydrazide | C9H11N3O4

2-(4-Methyl-2-nitrophenoxy)acetohydrazide

  • Molecular FormulaC9H11N3O4
  • Average mass225.201 Da
  • Monoisotopic mass225.074951 Da
  • ChemSpider ID586536

More details:

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

2-(4-Methyl-2-nitrophenoxy)acetic acid hydrazide
2-(4-METHYL-2-NITRO-PHENOXY)-ACETIC ACID HYDRAZIDE
2-(4-Methyl-2-nitrophenoxy)acetohydrazid [German] [ACD/IUPAC Name]
2-(4-Methyl-2-nitrophenoxy)acetohydrazide [ACD/IUPAC Name]
2-(4-Méthyl-2-nitrophénoxy)acétohydrazide [French] [ACD/IUPAC Name]
329222-71-1 [RN]
Acetic acid, 2-(4-methyl-2-nitrophenoxy)-, hydrazide [ACD/Index Name]
AC1LDRLQ
AGN-PC-0JUR2N
ALBB-002547
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01459856 [DBID]
ZINC00035751 [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: 511.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 263.1±27.3 °C
    Index of Refraction: 1.584
    Molar Refractivity: 56.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.04
    ACD/LogD (pH 5.5): 0.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 33.57
    ACD/LogD (pH 7.4): 0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 33.62
    Polar Surface Area: 110 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 167.7±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.81E-008  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  4301
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5765e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.759E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -12.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5219
   Biowin2 (Non-Linear Model)     :   0.5319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3989  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4230  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2077
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1680
 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):  0.000451 Pa (3.38E-006 mm Hg)
  Log Koa (Koawin est  ): 13.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00666 
       Octanol/air (Koa) model:  3.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.194 
       Mackay model           :  0.347 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2036 E-12 cm3/molecule-sec
      Half-Life =     0.810 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  352.5
      Log Koc:  2.547 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.41E+011  hours   (5.876E+009 days)
    Half-Life from Model Lake : 1.539E+012  hours   (6.411E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.11e-007       19.4         1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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