ChemSpider 2D Image | (9E)-N-Ethyl-N,N-dimethyl-9-octadecen-1-aminium | C22H46N

(9E)-N-Ethyl-N,N-dimethyl-9-octadecen-1-aminium

  • Molecular FormulaC22H46N
  • Average mass324.607 Da
  • Monoisotopic mass324.362488 Da
  • ChemSpider ID4938632

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

(9E)-N-Ethyl-N,N-dimethyl-9-octadecen-1-aminium [ACD/IUPAC Name]
(9E)-N-Ethyl-N,N-dimethyl-9-octadecen-1-aminium [German] [ACD/IUPAC Name]
(9E)-N-Éthyl-N,N-diméthyl-9-octadécén-1-aminium [French] [ACD/IUPAC Name]
9-Octadecen-1-aminium, N-ethyl-N,N-dimethyl-, (9E)- [ACD/Index Name]

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: 17
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 184.15
ACD/KOC (pH 5.5): 1455.51
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 184.15
ACD/KOC (pH 7.4): 1455.51
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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-011  (Modified Grain method)
    Subcooled liquid VP: 7.61E-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):  1.412
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4256e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.758E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -7.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7014
   Biowin2 (Non-Linear Model)     :   0.5604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7801  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5418
   Biowin6 (MITI Non-Linear Model):   0.6025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0312
 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):  1.01E-006 Pa (7.61E-009 mm Hg)
  Log Koa (Koawin est  ): 12.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96 
       Octanol/air (Koa) model:  0.275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.6244 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 105.2244 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.315 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.220 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.096E+006
      Log Koc:  6.040 

 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: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.752E+006  hours   (7.301E+004 days)
    Half-Life from Model Lake : 1.912E+007  hours   (7.965E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.0977          1.17         1000       
   Water     21.5            360          1000       
   Soil      71.2            720          1000       
   Sediment  7.19            3.24e+003    0          
     Persistence Time: 521 hr

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