ChemSpider 2D Image | laurylbetain | C17H35NO2

laurylbetain

  • Molecular FormulaC17H35NO2
  • Average mass285.465 Da
  • Monoisotopic mass285.266785 Da
  • ChemSpider ID92006

More details:

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

1-Tridecanaminium, 1-carboxy-N,N,N-trimethyl-, inner salt [ACD/Index Name]
2-(Trimethylammonio)tetradecanoat [German] [ACD/IUPAC Name]
2-(Trimethylammonio)tetradecanoate [ACD/IUPAC Name]
2-(Triméthylammonio)tétradécanoate [French] [ACD/IUPAC Name]
211-691-5 [EINECS]
686-83-9 [RN]
DODECYLBETAINE
laurylbetain
(1-carboxylatotridecyl)trimethylammonium
1-Tridecanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide, inner salt
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: 3
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 0.56
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 9.39
ACD/KOC (pH 5.5): 256.09
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 9.39
ACD/KOC (pH 7.4): 256.13
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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-011  (Modified Grain method)
    Subcooled liquid VP: 6.67E-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):  6318
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14665 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 :   1.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.947E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -12.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7923
   Biowin2 (Non-Linear Model)     :   0.8065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2290  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0891  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5263
   Biowin6 (MITI Non-Linear Model):   0.5860
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0692
 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):  8.89E-007 Pa (6.67E-009 mm Hg)
  Log Koa (Koawin est  ): 13.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37 
       Octanol/air (Koa) model:  2.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4047 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2341
      Log Koc:  3.369 

 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: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.328E+010  hours   (2.22E+009 days)
    Half-Life from Model Lake : 5.812E+011  hours   (2.422E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       8.3e-005        7.05         1000       
   Water     35.4            360          1000       
   Soil      64.5            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 603 hr

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