ChemSpider 2D Image | BEHENAMINE OXIDE | C24H51NO

BEHENAMINE OXIDE

  • Molecular FormulaC24H51NO
  • Average mass369.668 Da
  • Monoisotopic mass369.397064 Da
  • ChemSpider ID11415624

More details:

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

247-730-8 [EINECS]
26483-35-2 [RN]
Amine oxide, docosyl(dimethyl)- [ACD/Index Name]
BEHENAMINE OXIDE
Dimethylbehenylamine oxide
Docosyl(dimethyl)amine oxide [ACD/IUPAC Name]
Docosyl(dimethyl)aminoxid [German] [ACD/IUPAC Name]
N,N-dimethyldocosylamine N-oxide
Oxyde de docosyl(diméthyl)amine [French] [ACD/IUPAC Name]
N,N-dimethyldocosan-1-amine oxide
More...

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

67TX88IA4F [DBID]
UNII:67TX88IA4F [DBID]
UNII-67TX88IA4F [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: 21
#Rule of 5 Violations: 1
ACD/LogP: 8.59
ACD/LogD (pH 5.5): 7.98
ACD/BCF (pH 5.5): 654326.44
ACD/KOC (pH 5.5): 481405.28
ACD/LogD (pH 7.4): 8.06
ACD/BCF (pH 7.4): 780107.06
ACD/KOC (pH 7.4): 573945.44
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) =  7.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-016  (Modified Grain method)
    Subcooled liquid VP: 2.34E-013 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):  0.002752
       log Kow used: 7.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3598e-007 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 :   1.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.29  (KowWin est)
  Log Kaw used:  -10.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6795
   Biowin2 (Non-Linear Model)     :   0.3986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6783  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6391
   Biowin6 (MITI Non-Linear Model):   0.7608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3877
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.12E-011 Pa (2.34E-013 mm Hg)
  Log Koa (Koawin est  ): 17.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E+004 
       Octanol/air (Koa) model:  8.02E+004 
   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 =  41.3776 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.102 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    :  8.502E+006
      Log Koc:  6.930 

 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: 7.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.721E+008  hours   (3.217E+007 days)
    Half-Life from Model Lake : 8.423E+009  hours   (3.509E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0675          6.2          1000       
   Water     1.95            900          1000       
   Soil      31.4            1.8e+003     1000       
   Sediment  66.6            8.1e+003     0          
     Persistence Time: 3.25e+003 hr

Click to predict properties on the Chemicalize site


Advertisement