ChemSpider 2D Image | tetradecyltrimethylammonium | C17H38N

tetradecyltrimethylammonium

  • Molecular FormulaC17H38N
  • Average mass256.490 Da
  • Monoisotopic mass256.299866 Da
  • ChemSpider ID13613
  • Charge - Charge


More details:






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

10182-92-0 [RN]
1-Tetradecanaminium, N,N,N-trimethyl- [ACD/Index Name]
233-454-5 [EINECS]
N,N,N-Trimethyl-1-tetradecanaminium [ACD/IUPAC Name]
N,N,N-Trimethyl-1-tetradecanaminium [German] [ACD/IUPAC Name]
N,N,N-Triméthyl-1-tétradécanaminium [French] [ACD/IUPAC Name]
N,N,N-Trimethyltetradecan-1-aminium
tetradecyltrimethylammonium
4574-04-3 [RN]
65059-43-0 [RN]
More...

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

NSC61371 [DBID]

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

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: 13
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.90
ACD/KOC (pH 5.5): 296.04
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.90
ACD/KOC (pH 7.4): 296.04
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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-009  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  286.3
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024659 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.448E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -8.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7339
   Biowin2 (Non-Linear Model)     :   0.7703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9307  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5838
   Biowin6 (MITI Non-Linear Model):   0.7383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1002
 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):  3.63E-005 Pa (2.72E-007 mm Hg)
  Log Koa (Koawin est  ): 10.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0827 
       Octanol/air (Koa) model:  0.00573 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.749 
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  0.314 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3381 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.809 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.77E+004
      Log Koc:  4.679 

 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: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.649E+006  hours   (2.354E+005 days)
    Half-Life from Model Lake : 6.162E+007  hours   (2.568E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.0154          8.19         1000       
   Water     21              360          1000       
   Soil      78.9            720          1000       
   Sediment  0.0941          3.24e+003    0          
     Persistence Time: 721 hr




                    

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