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Search term: MF = 'C_{24}H_{42}N_{2}O'
ChemSpider 2D Image | N-(2-Pyridinylmethyl)octadecanamide | C24H42N2O

N-(2-Pyridinylmethyl)octadecanamide

  • Molecular FormulaC24H42N2O
  • Average mass374.603 Da
  • Monoisotopic mass374.329712 Da
  • ChemSpider ID2370602

More details:

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

N-(2-Pyridinylmethyl)octadecanamid [German] [ACD/IUPAC Name]
N-(2-Pyridinylmethyl)octadecanamide [ACD/IUPAC Name]
N-(2-Pyridinylméthyl)octadécanamide [French] [ACD/IUPAC Name]
Octadecanamide, N-(2-pyridinylmethyl)- [ACD/Index Name]
331981-84-1 [RN]
AC1MJQXX
AGN-PC-0KPGLW
AKOS003243323
MCULE-8106496030
MFCD01141132
More...

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

AG-690/11839646 [DBID]
BAS 00728584 [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: 530.8±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.8±25.4 °C
    Index of Refraction: 1.490
    Molar Refractivity: 116.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 18
    #Rule of 5 Violations: 1
    ACD/LogP: 7.75
    ACD/LogD (pH 5.5): 8.07
    ACD/BCF (pH 5.5): 789467.19
    ACD/KOC (pH 5.5): 570143.06
    ACD/LogD (pH 7.4): 8.09
    ACD/BCF (pH 7.4): 834237.00
    ACD/KOC (pH 7.4): 602475.19
    Polar Surface Area: 42 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 36.4±3.0 dyne/cm
    Molar Volume: 402.0±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) =  7.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-010  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  0.02416
       log Kow used: 7.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.060E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.68  (KowWin est)
  Log Kaw used:  -8.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7332
   Biowin2 (Non-Linear Model)     :   0.6425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4013  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7630  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4590
   Biowin6 (MITI Non-Linear Model):   0.3508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5388
 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):  2.21E-006 Pa (1.66E-008 mm Hg)
  Log Koa (Koawin est  ): 15.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36 
       Octanol/air (Koa) model:  1.19E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2765 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.936E+006
      Log Koc:  6.773 

 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 = 2.377 (BCF = 238.5)
       log Kow used: 7.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.702E+006  hours   (1.959E+005 days)
    Half-Life from Model Lake :  5.13E+007  hours   (2.137E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.034           7.28         1000       
   Water     1.73            900          1000       
   Soil      36.3            1.8e+003     1000       
   Sediment  61.9            8.1e+003     0          
     Persistence Time: 3.68e+003 hr

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