ChemSpider 2D Image | 3670807 | C16H33NO2

3670807

  • Molecular FormulaC16H33NO2
  • Average mass271.439 Da
  • Monoisotopic mass271.251129 Da
  • ChemSpider ID3498622

More details:



Featured data source



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

(Dodecyldimethylammonio)acetate
(Dodecyldimethylammonio)ethanoate
(Lauryldimethylammonio)acetate
[Dodecyl(dimethyl)ammonio]acetat [German] [ACD/IUPAC Name]
[Dodecyl(dimethyl)ammonio]acetate [ACD/IUPAC Name]
[Dodécyl(diméthyl)ammonio]acétate [French] [ACD/IUPAC Name]
1-Dodecanaminium, N-(carboxymethyl)-N,N-dimethyl-, inner salt [ACD/Index Name]
211-669-5 [EINECS]
266-368-1 [EINECS]
3670807
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Y4P927Q133 [DBID]
45165_FLUKA [DBID]
UNII:Y4P927Q133 [DBID]
UNII-Y4P927Q133 [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: 3
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 6.26
ACD/KOC (pH 5.5): 191.51
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 6.26
ACD/KOC (pH 7.4): 191.54
Polar Surface Area: 40 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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-011  (Modified Grain method)
    Subcooled liquid VP: 8.74E-009 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):  1.728e+004
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28658 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-cationic-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.427E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -12.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7990
   Biowin2 (Non-Linear Model)     :   0.8357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2600  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1093  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6677
   Biowin6 (MITI Non-Linear Model):   0.7794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3406
 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):  1.17E-006 Pa (8.74E-009 mm Hg)
  Log Koa (Koawin est  ): 12.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57 
       Octanol/air (Koa) model:  1.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2818 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1409
      Log Koc:  3.149 

 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: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.903E+010  hours   (2.876E+009 days)
    Half-Life from Model Lake : 7.531E+011  hours   (3.138E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.27e-005       7.49         1000       
   Water     33.3            208          1000       
   Soil      66.6            416          1000       
   Sediment  0.0591          1.87e+003    0          
     Persistence Time: 392 hr




                    

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