ChemSpider 2D Image | N'-[5-(3,5-Dimethyl-1-piperidinyl)-3,3-dimethyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide | C24H37N3O6

N'-[5-(3,5-Dimethyl-1-piperidinyl)-3,3-dimethyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide

  • Molecular FormulaC24H37N3O6
  • Average mass463.567 Da
  • Monoisotopic mass463.268250 Da
  • ChemSpider ID3188735

More details:

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

1-Piperidinepentanoic acid, β,β,3,5-tetramethyl-δ-oxo-, 2-(3,4,5-trimethoxybenzoyl)hydrazide [ACD/Index Name]
N'-[5-(3,5-Dimethyl-1-piperidinyl)-3,3-dimethyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazid [German] [ACD/IUPAC Name]
N'-[5-(3,5-Dimethyl-1-piperidinyl)-3,3-dimethyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide [ACD/IUPAC Name]
N'-[5-(3,5-Diméthyl-1-pipéridinyl)-3,3-diméthyl-5-oxopentanoyl]-3,4,5-triméthoxybenzohydrazide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 691.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 371.8±31.5 °C
Index of Refraction: 1.517
Molar Refractivity: 125.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 43.14
ACD/KOC (pH 5.5): 515.02
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.99
ACD/KOC (pH 7.4): 513.23
Polar Surface Area: 106 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 414.0±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-015  (Modified Grain method)
    Subcooled liquid VP: 1.13E-012 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):  7.961
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  482.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.501E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -17.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9488
   Biowin2 (Non-Linear Model)     :   0.9843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7340  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0578
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5090
 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):  1.51E-010 Pa (1.13E-012 mm Hg)
  Log Koa (Koawin est  ): 20.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+004 
       Octanol/air (Koa) model:  5.36E+007 
   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 = 134.0535 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.957 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    :  3.177E+004
      Log Koc:  4.502 

 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 = 1.271 (BCF = 18.68)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.097E+016  hours   (1.291E+015 days)
    Half-Life from Model Lake : 3.379E+017  hours   (1.408E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       1.89e-007       1.91         1000       
   Water     11.3            4.32e+003    1000       
   Soil      88.6            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 4.94e+003 hr

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