ChemSpider 2D Image | 4-(Octylamino)pyridine | C13H22N2

4-(Octylamino)pyridine

  • Molecular FormulaC13H22N2
  • Average mass206.327 Da
  • Monoisotopic mass206.178299 Da
  • ChemSpider ID2285251

More details:

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

265-019-0 [EINECS]
4-(Octylamino)pyridine
4-Pyridinamine, N-octyl- [ACD/Index Name]
64690-19-3 [RN]
N-Octyl-4-pyridinamin [German] [ACD/IUPAC Name]
N-Octyl-4-pyridinamine [ACD/IUPAC Name]
N-Octyl-4-pyridinamine [French] [ACD/IUPAC Name]
N-octylpyridin-4-amine
[64690-19-3] [RN]
4-(octylamino)-pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Z5WN9Z9RVQ [DBID]
CCRIS 4693 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 327.3±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.0±3.0 kJ/mol
    Flash Point: 151.7±20.4 °C
    Index of Refraction: 1.522
    Molar Refractivity: 66.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 9.19
    ACD/KOC (pH 5.5): 37.06
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 217.32
    ACD/KOC (pH 7.4): 876.26
    Polar Surface Area: 25 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 37.6±3.0 dyne/cm
    Molar Volume: 217.7±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000548  (Modified Grain method)
    Subcooled liquid VP: 0.00181 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):  20.01
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  631.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.435E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -5.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3694
   Biowin2 (Non-Linear Model)     :   0.1648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6924  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2863
   Biowin6 (MITI Non-Linear Model):   0.1665
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6022
 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):  0.241 Pa (0.00181 mm Hg)
  Log Koa (Koawin est  ): 9.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-005 
       Octanol/air (Koa) model:  0.00112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000449 
       Mackay model           :  0.000993 
       Octanol/air (Koa) model:  0.0822 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1601 E-12 cm3/molecule-sec
      Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000721 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4720
      Log Koc:  3.674 

 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 = 2.282 (BCF = 191.3)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.113E+004  hours   (880.5 days)
    Half-Life from Model Lake : 2.307E+005  hours   (9611 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.22  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       0.158           9.45         1000       
   Water     13.8            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  2.4             8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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