ChemSpider 2D Image | Palmitamine oxide | C18H39NO

Palmitamine oxide

  • Molecular FormulaC18H39NO
  • Average mass285.508 Da
  • Monoisotopic mass285.303162 Da
  • ChemSpider ID2297480

More details:

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

1-Hexadecanamine, N,N-dimethyl-, N-oxide
230-429-0 [EINECS]
7128-91-8 [RN]
Amine oxide, hexadecyl(dimethyl)- [ACD/Index Name]
Cetyl dimethyl amine oxide
Hexadecyl(dimethyl)amine oxide [ACD/IUPAC Name]
Hexadecyl(dimethyl)aminoxid [German] [ACD/IUPAC Name]
Hexadecyldimethylamine oxide
N,N-Dimethyl-1-hexadecanamine-N-oxide
N,N-DIMETHYLHEXADECYLAMINE N-OXIDE
More...

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

9DJ9RBA18Z [DBID]
40231_FLUKA [DBID]
40234_FLUKA [DBID]
40236_FLUKA [DBID]
Admox 12 [DBID]
AIDS339048 [DBID]
AIDS-339048 [DBID]
BRN 1769927 [DBID]
HSDB 5451 [DBID]
NCI-C55129 [DBID]
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: 2
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 6681.21
ACD/KOC (pH 5.5): 18089.11
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 7965.54
ACD/KOC (pH 7.4): 21566.39
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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-013  (Modified Grain method)
    Subcooled liquid VP: 3.44E-011 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):  2.863
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010776 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 :   2.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.371E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -10.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7196
   Biowin2 (Non-Linear Model)     :   0.6865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8643  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5929
   Biowin6 (MITI Non-Linear Model):   0.7330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2318
 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):  4.59E-009 Pa (3.44E-011 mm Hg)
  Log Koa (Koawin est  ): 15.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  654 
       Octanol/air (Koa) model:  492 
   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 =  32.8993 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.901 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    :  2.16E+005
      Log Koc:  5.334 

 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: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.712E+009  hours   (1.547E+008 days)
    Half-Life from Model Lake : 4.049E+010  hours   (1.687E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.124           7.8          1000       
   Water     16.5            360          1000       
   Soil      78.9            720          1000       
   Sediment  4.43            3.24e+003    0          
     Persistence Time: 727 hr

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