ChemSpider 2D Image | Stearyl bet​aine | C22H45NO2

Stearyl bet​aine

  • Molecular FormulaC22H45NO2
  • Average mass355.598 Da
  • Monoisotopic mass355.345032 Da
  • ChemSpider ID92038

More details:






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

Stearyl bet​aine
(carboxylatomethyl)dimethyl(octadecyl)ammonium
[Dimethyl(octadecyl)ammonio]acetat [German] [ACD/IUPAC Name]
[Dimethyl(octadecyl)ammonio]acetate [ACD/IUPAC Name]
[Diméthyl(octadécyl)ammonio]acétate [French] [ACD/IUPAC Name]
1-Octadecanaminium, N-(carboxymethyl)-N,N-dimethyl-, inner salt [ACD/Index Name]
212-470-6 [EINECS]
820-66-6 [RN]
Stearyl βine
(Carboxymethyl)octadecyldimethylammonium hydroxide inner salt
More...

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

0J4V7PZ3Q6 [DBID]
NSC 36343 [DBID]
NSC 9859 [DBID]
NSC36343 [DBID]
NSC9859 [DBID]
UNII:0J4V7PZ3Q6 [DBID]
UNII-0J4V7PZ3Q6 [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: 19
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 305.37
ACD/KOC (pH 5.5): 3095.64
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 305.41
ACD/KOC (pH 7.4): 3096.10
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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-013  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  16.8
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00022493 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 :   7.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.249E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -11.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7589
   Biowin2 (Non-Linear Model)     :   0.6062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0740  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9879  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7138
   Biowin6 (MITI Non-Linear Model):   0.8037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4965
 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):  1.88E-008 Pa (1.41E-010 mm Hg)
  Log Koa (Koawin est  ): 14.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  160 
       Octanol/air (Koa) model:  207 
   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 =  42.7601 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.002 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    :  5.544E+004
      Log Koc:  4.744 

 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: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.445E+010  hours   (6.022E+008 days)
    Half-Life from Model Lake : 1.577E+011  hours   (6.57E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.014           6            1000       
   Water     16.4            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.62            3.24e+003    0          
     Persistence Time: 770 hr




                    

Click to predict properties on the Chemicalize site






Advertisement