ChemSpider 2D Image | Dimethyl(2-tridecanyl)amine oxide | C15H33NO

Dimethyl(2-tridecanyl)amine oxide

  • Molecular FormulaC15H33NO
  • Average mass243.429 Da
  • Monoisotopic mass243.256210 Da
  • ChemSpider ID111052

More details:






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

(1-Methyldodecyl)dimethylamine oxide
60729-78-4 [RN]
Amine oxide, dimethyl(1-methyldodecyl)- [ACD/Index Name]
Dimethyl(2-tridecanyl)amine oxide [ACD/IUPAC Name]
Dimethyl(2-tridecanyl)aminoxid [German] [ACD/IUPAC Name]
dimethyl(tridecan-2-yl)amine oxide
N,N-dimethyl-1-methyldodecylamine oxide
Oxyde de diméthyl(2-tridécanyl)amine [French] [ACD/IUPAC Name]
1-(Methyldodecyl)dimethylamine-N-oxide
1-(Metyldodecyl)dimetylamin-N-oxid [Czech]
More...

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

84S9Z2150K [DBID]
UNII:84S9Z2150K [DBID]
BRN 4244713 [DBID]
NSC291914 [DBID]

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: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 472.32
ACD/KOC (pH 5.5): 2742.47
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 544.02
ACD/KOC (pH 7.4): 3158.75
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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-012  (Modified Grain method)
    Subcooled liquid VP: 6.53E-010 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):  103.6
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06292 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 :   1.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.735E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -11.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7396
   Biowin2 (Non-Linear Model)     :   0.7992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9573  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7641  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4208
   Biowin6 (MITI Non-Linear Model):   0.4992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1436
 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):  8.71E-008 Pa (6.53E-010 mm Hg)
  Log Koa (Koawin est  ): 14.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.5 
       Octanol/air (Koa) model:  33.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9221 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.124E+004
      Log Koc:  4.495 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.03E+009  hours   (3.346E+008 days)
    Half-Life from Model Lake :  8.76E+010  hours   (3.65E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.00364         6.6          1000       
   Water     17.4            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.202           3.24e+003    0          
     Persistence Time: 765 hr




                    

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