ChemSpider 2D Image | 241Y7MZO9U | C20H43NO

241Y7MZO9U

  • Molecular FormulaC20H43NO
  • Average mass313.561 Da
  • Monoisotopic mass313.334473 Da
  • ChemSpider ID16452

More details:

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

1-Octadecanamine, N,N-dimethyl-, N-oxide
1-Octadecanamine,N,N-dimethyl-, N-oxide
219-919-5 [EINECS]
241Y7MZO9U
2571-88-2 [RN]
Amine oxide, dimethyl(octadecyl)- [ACD/Index Name]
Dimethyl(octadecyl)amine oxide [ACD/IUPAC Name]
Dimethyl(octadecyl)aminoxid [German] [ACD/IUPAC Name]
N,N-Dimethyl-1-octadecanamine-N-oxide
Octadecyldimethylamine oxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

40965_FLUKA [DBID]

    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: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 17
    #Rule of 5 Violations: 1
    ACD/LogP: 6.46
    ACD/LogD (pH 5.5): 6.26
    ACD/BCF (pH 5.5): 32370.90
    ACD/KOC (pH 5.5): 55969.08
    ACD/LogD (pH 7.4): 6.34
    ACD/BCF (pH 7.4): 38593.40
    ACD/KOC (pH 7.4): 66727.75
    Polar Surface Area: 17 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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-014  (Modified Grain method)
    Subcooled liquid VP: 6.6E-012 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):  0.2847
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9769e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.278E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -10.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7062
   Biowin2 (Non-Linear Model)     :   0.5952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8023  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6083
   Biowin6 (MITI Non-Linear Model):   0.7425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2838
 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):  8.8E-010 Pa (6.6E-012 mm Hg)
  Log Koa (Koawin est  ): 16.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E+003 
       Octanol/air (Koa) model:  2.72E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7254 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.347E+005
      Log Koc:  5.866 

 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: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.205E+009  hours   (9.186E+007 days)
    Half-Life from Model Lake : 2.405E+010  hours   (1.002E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.265           7.19         1000       
   Water     12.8            360          1000       
   Soil      57.9            720          1000       
   Sediment  29              3.24e+003    0          
     Persistence Time: 781 hr

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