ChemSpider 2D Image | N'-(1-Isopropyl-4-piperidinylidene)-3-methyl-4-nitrobenzohydrazide | C16H22N4O3

N'-(1-Isopropyl-4-piperidinylidene)-3-methyl-4-nitrobenzohydrazide

  • Molecular FormulaC16H22N4O3
  • Average mass318.371 Da
  • Monoisotopic mass318.169189 Da
  • ChemSpider ID734283

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

Benzoic acid, 3-methyl-4-nitro-, 2-[1-(1-methylethyl)-4-piperidinylidene]hydrazide [ACD/Index Name]
N'-(1-Isopropyl-4-piperidinyliden)-3-methyl-4-nitrobenzohydrazid [German] [ACD/IUPAC Name]
N'-(1-Isopropyl-4-piperidinylidene)-3-methyl-4-nitrobenzohydrazide [ACD/IUPAC Name]
N'-(1-Isopropyl-4-pipéridinylidène)-3-méthyl-4-nitrobenzohydrazide [French] [ACD/IUPAC Name]
N'-(1-Isopropylpiperidin-4-ylidene)-3-methyl-4-nitrobenzohydrazide
303135-46-8 [RN]
3-Methyl-4-nitro-benzoic acid (1-isopropyl-piperidin-4-ylidene)-hydrazide
3-methyl-4-nitro-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]benzamide
3-methyl-4-nitro-N'-[1-(propan-2-yl)piperidin-4-ylidene]benzohydrazide
4-nitro-N'-(1-isopropyl-4-piperidinylidene)-3-methylbenzohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40292055 [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: 1.604
    Molar Refractivity: 87.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 0.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.75
    ACD/LogD (pH 7.4): 1.61
    ACD/BCF (pH 7.4): 7.76
    ACD/KOC (pH 7.4): 113.17
    Polar Surface Area: 91 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 47.4±7.0 dyne/cm
    Molar Volume: 253.4±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-010  (Modified Grain method)
    Subcooled liquid VP: 6.83E-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):  3.41
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  235.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -12.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1403
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9964  (months      )
   Biowin4 (Primary Survey Model) :   2.9235  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4123
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9159
 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):  9.11E-006 Pa (6.83E-008 mm Hg)
  Log Koa (Koawin est  ): 15.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.329 
       Octanol/air (Koa) model:  979 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.4749 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.6E+004
      Log Koc:  4.204 

 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 = 2.058 (BCF = 114.2)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.484E+010  hours   (1.868E+009 days)
    Half-Life from Model Lake : 4.891E+011  hours   (2.038E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       2.08e-006       2.24         1000       
   Water     9.06            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.955           1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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