ChemSpider 2D Image | N,N,N-Triethyl-1-dodecanaminium | C18H40N

N,N,N-Triethyl-1-dodecanaminium

  • Molecular FormulaC18H40N
  • Average mass270.516 Da
  • Monoisotopic mass270.315521 Da
  • ChemSpider ID26920
  • Charge - Charge


More details:






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

1-Dodecanaminium, N,N,N-triethyl- [ACD/Index Name]
N,N,N-Triethyl-1-dodecanaminium [ACD/IUPAC Name]
N,N,N-Triethyl-1-dodecanaminium [German] [ACD/IUPAC Name]
N,N,N-Triéthyl-1-dodécanaminium [French] [ACD/IUPAC Name]
N,N,N-Triethyl-1-dodecylammonium
18144-34-8 [RN]
18186-71-5 [RN]
23358-96-5 [RN]

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: 14
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.14
ACD/KOC (pH 5.5): 182.72
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.14
ACD/KOC (pH 7.4): 182.72
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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-009  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  90.87
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00075522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.931E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -8.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7272
   Biowin2 (Non-Linear Model)     :   0.7332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8997  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5915
   Biowin6 (MITI Non-Linear Model):   0.7430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1262
 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):  1.85E-005 Pa (1.39E-007 mm Hg)
  Log Koa (Koawin est  ): 10.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.0134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.854 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  0.517 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2780 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.099E+005
      Log Koc:  5.041 

 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: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.377E+006  hours   (1.824E+005 days)
    Half-Life from Model Lake : 4.775E+007  hours   (1.99E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.0332          5.01         1000       
   Water     18.4            360          1000       
   Soil      81.4            720          1000       
   Sediment  0.176           3.24e+003    0          
     Persistence Time: 730 hr




                    

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