ChemSpider 2D Image | SB3-12 | C17H37NO3S

SB3-12

  • Molecular FormulaC17H37NO3S
  • Average mass335.546 Da
  • Monoisotopic mass335.249420 Da
  • ChemSpider ID76413

More details:






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

14933-08-5 [RN]
1-Dodecanaminium, N,N-dimethyl-N-(3-sulfopropyl)-, inner salt [ACD/Index Name]
239-002-3 [EINECS]
3-(Dodecyldimethylammonio)propanesulfonate
3-(Lauryldimethylammonio)propanesulfonate
3-(N,N-Dimethyldodecylammonio)propanesulfonate
3-(N,N-Dimethyllaurylammonio)propanesulfonate
3-[Dodecyl(dimethyl)ammonio]-1-propanesulfonate [ACD/IUPAC Name]
3-[Dodécyl(diméthyl)ammonio]-1-propanesulfonate [French] [ACD/IUPAC Name]
3-[Dodecyl(dimethyl)ammonio]-1-propansulfonat [German] [ACD/IUPAC Name]
More...

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

R6P3KW3E8U [DBID]
40232_FLUKA [DBID]
D0431_SIGMA [DBID]
SB-12 [DBID]
UNII:R6P3KW3E8U [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: 4
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: -1.91
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.53
ACD/LogD (pH 7.4): -0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.53
Polar Surface Area: 66 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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-016  (Modified Grain method)
    Subcooled liquid VP: 2.18E-013 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):  4671
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.115E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -14.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8041
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9464  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8084  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3947
   Biowin6 (MITI Non-Linear Model):   0.2965
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2058
 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):  2.91E-011 Pa (2.18E-013 mm Hg)
  Log Koa (Koawin est  ): 15.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+005 
       Octanol/air (Koa) model:  367 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6331 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3856
      Log Koc:  3.586 

 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: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.782E+013  hours   (1.576E+012 days)
    Half-Life from Model Lake : 4.126E+014  hours   (1.719E+013 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       0.00468         6.32         1000       
   Water     38.1            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 583 hr




                    

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