ChemSpider 2D Image | ETH 1778 | C24H41NO2

ETH 1778

  • Molecular FormulaC24H41NO2
  • Average mass375.588 Da
  • Monoisotopic mass375.313721 Da
  • ChemSpider ID451789

More details:

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

103225-02-1 [RN]
4-Pyridinecarboxylic acid, octadecyl ester [ACD/Index Name]
ETH 1778
Hydrogen ionophore IV
Isonicotinate d'octadécyle [French] [ACD/IUPAC Name]
MFCD00144461
Octadecyl isonicotinate [ACD/IUPAC Name]
octadecyl pyridine-4-carboxylate
Octadecyl-isonicotinat [German] [ACD/IUPAC Name]
Proton ionophore IV
More...

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

5969390 [DBID]
95296_FLUKA [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2744 (estimated with error: 89) NIST Spectra mainlib_188591, replib_299892

    • Retention Index (Linear):

      2817 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: .19 mm; Column length: 30 m; Column type: Capillary; Description: 50 C to 120 C at 5 C/min; 120 C to 290 C at 12 C/min; CAS no: 103225021; Active phase: 5 % Phenyl methyl siloxane; Data type: Linear RI; Authors: Zaikin, V.G., Personal Communication: Retention indices measured during the period 2001 to 2003, 2003.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 470.0±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.1±21.2 °C
Index of Refraction: 1.485
Molar Refractivity: 114.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 9.92
ACD/LogD (pH 5.5): 9.60
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3977457.50
ACD/LogD (pH 7.4): 9.60
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3996482.25
Polar Surface Area: 39 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 401.2±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) =  8.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-008  (Modified Grain method)
    Subcooled liquid VP: 9.43E-007 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):  9.126e-005
       log Kow used: 8.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-006  atm-m3/mole
   Group Method:   6.89E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.917E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.99  (KowWin est)
  Log Kaw used:  -3.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6968
   Biowin2 (Non-Linear Model)     :   0.8766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7851  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7783
   Biowin6 (MITI Non-Linear Model):   0.8131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3118
 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):  0.000126 Pa (9.43E-007 mm Hg)
  Log Koa (Koawin est  ): 12.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  1.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.463 
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4695 E-12 cm3/molecule-sec
      Half-Life =     0.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.56 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.564E+006
      Log Koc:  6.409 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.427E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.539  years  
  Kb Half-Life at pH 7:      15.388  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.586 (BCF = 3.854)
       log Kow used: 8.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      166.7  hours   (6.944 days)
    Half-Life from Model Lake :       1981  hours   (82.53 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       0.111           10.5         1000       
   Water     1.84            900          1000       
   Soil      30.5            1.8e+003     1000       
   Sediment  67.5            8.1e+003     0          
     Persistence Time: 3.27e+003 hr

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