ChemSpider 2D Image | Decyl betaine | C14H29NO2

Decyl βine

  • Molecular FormulaC14H29NO2
  • Average mass243.386 Da
  • Monoisotopic mass243.219833 Da
  • ChemSpider ID68353

More details:






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

[Decyl(dimethyl)ammonio]acetat [German] [ACD/IUPAC Name]
[Decyl(dimethyl)ammonio]acetate [ACD/IUPAC Name]
[Décyl(diméthyl)ammonio]acétate [French] [ACD/IUPAC Name]
1-Decanaminium, N-(carboxymethyl)-N,N-dimethyl-, inner salt [ACD/Index Name]
2644-45-3 [RN]
Decyl βine
Decyldimethylammonioacetate
(carboxymethyl)decyldimethylammonium hydroxide
1-Decanaminium, N-(carboxymethyl)-N,N-dimethyl-, hydroxide, inner salt
2-(decyl-dimethylammonio)acetate
More...

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

XPS9Q0ZPYZ [DBID]
UNII:XPS9Q0ZPYZ [DBID]
UNII-XPS9Q0ZPYZ [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: 11
#Rule of 5 Violations: 0
ACD/LogP: -0.55
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 2.20
ACD/KOC (pH 5.5): 90.53
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 2.20
ACD/KOC (pH 7.4): 90.54
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) =  -0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-010  (Modified Grain method)
    Subcooled liquid VP: 3.39E-008 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):  1.711e+005
       log Kow used: -0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0486 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 :   7.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.747E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.51  (KowWin est)
  Log Kaw used:  -12.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8123
   Biowin2 (Non-Linear Model)     :   0.8834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3220  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1498  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6523
   Biowin6 (MITI Non-Linear Model):   0.7708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2886
 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):  4.52E-006 Pa (3.39E-008 mm Hg)
  Log Koa (Koawin est  ): 11.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.664 
       Octanol/air (Koa) model:  0.234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4557 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  414.1
      Log Koc:  2.617 

 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: -0.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.154E+011  hours   (4.809E+009 days)
    Half-Life from Model Lake : 1.259E+012  hours   (5.246E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.04e-005       8.16         1000       
   Water     34.3            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 388 hr




                    

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