ChemSpider 2D Image | N'-[(1E)-1-(3-Pyridinyl)ethylidene]nonanehydrazide | C16H25N3O

N'-[(1E)-1-(3-Pyridinyl)ethylidene]nonanehydrazide

  • Molecular FormulaC16H25N3O
  • Average mass275.389 Da
  • Monoisotopic mass275.199768 Da
  • ChemSpider ID7883244

  • Double-bond stereo - Double-bond stereo

More details:

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

N'-[(1E)-1-(3-Pyridinyl)ethyliden]nonanhydrazid [German] [ACD/IUPAC Name]
N'-[(1E)-1-(3-Pyridinyl)ethylidene]nonanehydrazide [ACD/IUPAC Name]
N'-[(1E)-1-(3-Pyridinyl)éthylidène]nonanehydrazide [French] [ACD/IUPAC Name]
Nonanoic acid, 2-[(1E)-1-(3-pyridinyl)ethylidene]hydrazide [ACD/Index Name]
525562-45-2 [RN]
MFCD01327789
N-((1E)-2-(3-pyridyl)-1-azaprop-1-enyl)nonanamide
N'-[(1E)-1-(pyridin-3-yl)ethylidene]nonanehydrazide
N-[(E)-1-pyridin-3-ylethylideneamino]nonanamide
N'-[1-(3-pyridinyl)ethylidene]nonanohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11368605 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.527
    Molar Refractivity: 83.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 620.29
    ACD/KOC (pH 5.5): 3467.02
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 623.20
    ACD/KOC (pH 7.4): 3483.28
    Polar Surface Area: 54 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 36.5±7.0 dyne/cm
    Molar Volume: 271.4±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-008  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  3.705
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  148.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.174E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -8.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5703
   Biowin2 (Non-Linear Model)     :   0.3326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6747  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2389
   Biowin6 (MITI Non-Linear Model):   0.0864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8005
 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):  0.000211 Pa (1.58E-006 mm Hg)
  Log Koa (Koawin est  ): 13.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  3.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.34 
       Mackay model           :  0.533 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7927 E-12 cm3/molecule-sec
      Half-Life =     0.569 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.755E+004
      Log Koc:  4.989 

 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 = 1.602 (BCF = 40)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.186E+007  hours   (1.327E+006 days)
    Half-Life from Model Lake : 3.475E+008  hours   (1.448E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.000355        13.7         1000       
   Water     10.5            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  4.86            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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