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ChemSpider 2D Image | Trioctylmethylammonium cation | C25H54N

Trioctylmethylammonium cation

  • Molecular FormulaC25H54N
  • Average mass368.702 Da
  • Monoisotopic mass368.425079 Da
  • ChemSpider ID19949

  • Charge - Charge

More details:

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

Trioctylmethylammonium cation
1-Octanaminium, N-methyl-N,N-dioctyl- [ACD/Index Name]
methyltrioctylammonium
N-Methyl-N,N-dioctyl-1-octanaminium [ACD/IUPAC Name]
N-Methyl-N,N-dioctyl-1-octanaminium [German] [ACD/IUPAC Name]
N-Méthyl-N,N-dioctyl-1-octanaminium [French] [ACD/IUPAC Name]
tricaprylmethylammonium
trioctylmethylammonium
22061-11-6 [RN]
5137-55-3 [RN]
More...

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

NSC221149 [DBID]
NSC61369 [DBID]
  • Miscellaneous

    • Chemical Class:

      A quaternary ammonium ion with three octyl groups and one methyl group attached to the nitrogen. ChEBI CHEBI:75293

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 859.86
ACD/KOC (pH 5.5): 4385.97
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 859.86
ACD/KOC (pH 7.4): 4385.97
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-012  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  0.02769
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6872e-007 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-cationic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -7.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8973
   Biowin2 (Non-Linear Model)     :   0.9646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2794  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1230  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6453
   Biowin6 (MITI Non-Linear Model):   0.7744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3273
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.61E-007 Pa (1.21E-009 mm Hg)
  Log Koa (Koawin est  ): 13.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.6 
       Octanol/air (Koa) model:  5.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.4609 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.196 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.41E+006
      Log Koc:  6.870 

 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 = 1.850 (BCF = 70.79)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.027E+005  hours   (2.928E+004 days)
    Half-Life from Model Lake : 7.666E+006  hours   (3.194E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.296           4.39         1000       
   Water     9.35            208          1000       
   Soil      40.5            416          1000       
   Sediment  49.9            1.87e+003    0          
     Persistence Time: 565 hr

Click to predict properties on the Chemicalize site


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