ChemSpider 2D Image | (1E)-N-Hydroxy-1-(2-pyridinyl)-1-heptadecanimine | C22H38N2O

(1E)-N-Hydroxy-1-(2-pyridinyl)-1-heptadecanimine

  • Molecular FormulaC22H38N2O
  • Average mass346.550 Da
  • Monoisotopic mass346.298401 Da
  • ChemSpider ID21346197

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-N-Hydroxy-1-(2-pyridinyl)-1-heptadecanimin [German] [ACD/IUPAC Name]
(1E)-N-Hydroxy-1-(2-pyridinyl)-1-heptadecanimine [ACD/IUPAC Name]
(1E)-N-Hydroxy-1-(2-pyridinyl)-1-heptadécanimine [French] [ACD/IUPAC Name]
(1E)-N-hydroxy-1-(pyridin-2-yl)heptadecan-1-imine
1-Heptadecanone, 1-(2-pyridinyl)-, oxime, (1E)- [ACD/Index Name]
(E)-1-(pyridin-2-yl)heptadecan-1-one oxime
(E)-N-[1-(pyridin-2-yl)heptadecylidene]hydroxylamine
304872-00-2 [RN]
VS-13685

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 478.3±18.0 °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: 243.1±21.2 °C
    Index of Refraction: 1.506
    Molar Refractivity: 108.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 1
    ACD/LogP: 8.55
    ACD/LogD (pH 5.5): 8.60
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 1134589.25
    ACD/LogD (pH 7.4): 8.60
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 1136426.88
    Polar Surface Area: 45 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 35.2±7.0 dyne/cm
    Molar Volume: 364.0±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) =  8.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-010  (Modified Grain method)
    Subcooled liquid VP: 4.36E-009 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):  0.0002958
       log Kow used: 8.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0005599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.127E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.60  (KowWin est)
  Log Kaw used:  -5.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5364
   Biowin2 (Non-Linear Model)     :   0.1536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5175  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4222
   Biowin6 (MITI Non-Linear Model):   0.2696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0880
 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):  5.81E-007 Pa (4.36E-009 mm Hg)
  Log Koa (Koawin est  ): 14.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.16 
       Octanol/air (Koa) model:  55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9139 E-12 cm3/molecule-sec
      Half-Life =     0.488 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.208E+006
      Log Koc:  6.506 

 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 = 1.122 (BCF = 13.25)
       log Kow used: 8.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.506E+004  hours   (1044 days)
    Half-Life from Model Lake : 2.735E+005  hours   (1.14E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0988          11.7         1000       
   Water     1.79            900          1000       
   Soil      32.4            1.8e+003     1000       
   Sediment  65.7            8.1e+003     0          
     Persistence Time: 3.4e+003 hr

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