ChemSpider 2D Image | Lauryldimethylamine oxide | C14H31NO

Lauryldimethylamine oxide

  • Molecular FormulaC14H31NO
  • Average mass229.402 Da
  • Monoisotopic mass229.240570 Da
  • ChemSpider ID14688

More details:






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

1643-20-5 [RN]
1-Dodecanamine, N,N-dimethyl-, N-oxide [ACD/Index Name]
1-Dodecanamine, N,N-dimethyl-, N-oxide (9CI)
216-700-6 [EINECS]
4F6FC4MI8W
Amine oxide, dodecyl(dimethyl)- [ACD/Index Name]
DDAO
Dodecyl(dimethyl)amine oxide [ACD/IUPAC Name]
Dodecyl(dimethyl)aminoxid [German] [ACD/IUPAC Name]
More...

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

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]

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: 3.27
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 225.89
ACD/KOC (pH 5.5): 1601.38
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 269.36
ACD/KOC (pH 7.4): 1909.59
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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-011  (Modified Grain method)
    Subcooled liquid VP: 9.01E-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):  280.7
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12187 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 :   8.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.361E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -11.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7463
   Biowin2 (Non-Linear Model)     :   0.8293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9883  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7844  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5622
   Biowin6 (MITI Non-Linear Model):   0.7133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1278
 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):  1.2E-007 Pa (9.01E-010 mm Hg)
  Log Koa (Koawin est  ): 13.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25 
       Octanol/air (Koa) model:  16.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2472 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.711 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    :  1.866E+004
      Log Koc:  4.271 

 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: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.033E+010  hours   (4.306E+008 days)
    Half-Life from Model Lake : 1.127E+011  hours   (4.697E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.00206         9.42         1000       
   Water     19.4            360          1000       
   Soil      80.5            720          1000       
   Sediment  0.112           3.24e+003    0          
     Persistence Time: 744 hr




                    

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