ChemSpider 2D Image | N,N,N-Trimethyl-2-(stearoyloxy)ethanaminium | C23H48NO2

N,N,N-Trimethyl-2-(stearoyloxy)ethanaminium

  • Molecular FormulaC23H48NO2
  • Average mass370.632 Da
  • Monoisotopic mass370.367950 Da
  • ChemSpider ID81347

  • Charge - Charge

More details:

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

23464-76-8 [RN]
Ethanaminium, N,N,N-trimethyl-2-[(1-oxooctadecyl)oxy]- [ACD/Index Name]
N,N,N-Trimethyl-2-(stearoyloxy)ethanaminium [ACD/IUPAC Name]
N,N,N-Trimethyl-2-(stearoyloxy)ethanaminium [German] [ACD/IUPAC Name]
N,N,N-Triméthyl-2-(stearoyloxy)éthanaminium [French] [ACD/IUPAC Name]
N,N,N-Trimethyl-2-[(1-oxooctadecyl)oxy]ethanaminium
choline stearate
Chomelanum (TN)
D07693
EINECS 245-675-4
More...

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: 3
#H bond donors: 0
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 349.92
ACD/KOC (pH 5.5): 2304.52
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 349.92
ACD/KOC (pH 7.4): 2304.52
Polar Surface Area: 26 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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-012  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  0.7992
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7701e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.021E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -10.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8537
   Biowin2 (Non-Linear Model)     :   0.9751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8186  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8110  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8351
   Biowin6 (MITI Non-Linear Model):   0.9118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4020
 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):  1.35E-007 Pa (1.01E-009 mm Hg)
  Log Koa (Koawin est  ): 14.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.3 
       Octanol/air (Koa) model:  126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.7714 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.398 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    :  2.754E+005
      Log Koc:  5.440 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.848E-002  L/mol-sec
  Kb Half-Life at pH 8:     281.632  days   
  Kb Half-Life at pH 7:       7.711  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.850 (BCF = 70.79)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.164E+008  hours   (3.818E+007 days)
    Half-Life from Model Lake : 9.997E+009  hours   (4.165E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.0268          6.8          1000       
   Water     15.3            360          1000       
   Soil      79.9            720          1000       
   Sediment  4.8             3.24e+003    0          
     Persistence Time: 795 hr

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