ChemSpider 2D Image | DIHYDROXYETHYL STEARYL GLYCINATE | C24H49NO4

DIHYDROXYETHYL STEARYL GLYCINATE

  • Molecular FormulaC24H49NO4
  • Average mass415.650 Da
  • Monoisotopic mass415.366150 Da
  • ChemSpider ID81598

More details:






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

[Bis(2-hydroxyethyl)(octadecyl)ammonio]acetat [German] [ACD/IUPAC Name]
[Bis(2-hydroxyethyl)(octadecyl)ammonio]acetate [ACD/IUPAC Name]
[Bis(2-hydroxyéthyl)(octadécyl)ammonio]acétate [French] [ACD/IUPAC Name]
1-Octadecanaminium, N-(carboxymethyl)-N,N-bis(2-hydroxyethyl)-, inner salt [ACD/Index Name]
24170-14-7 [RN]
DIHYDROXYETHYL STEARYL GLYCINATE
144923-83-1 [RN]
2-[BIS(2-HYDROXYETHYL)(OCTADECYL)AMMONIO]ACETATE
24744-57-8 [RN]
N-Carboxymethyl-N,N-bis(2-hydroxyethyl)-1-octadecanaminium, hydroxide, inner salt

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

H4MC83T26V [DBID]
UNII:H4MC83T26V [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: 5
#H bond donors: 3
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 35.05
ACD/KOC (pH 5.5): 657.42
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 35.06
ACD/KOC (pH 7.4): 657.49
Polar Surface Area: 81 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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-020  (Modified Grain method)
    Subcooled liquid VP: 1.81E-017 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):  148.5
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013079 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 :   1.80E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.799E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -17.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0478
   Biowin2 (Non-Linear Model)     :   0.8599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2613  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1601  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0543
   Biowin6 (MITI Non-Linear Model):   0.9665
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0252
 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):  2.41E-015 Pa (1.81E-017 mm Hg)
  Log Koa (Koawin est  ): 19.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+009 
       Octanol/air (Koa) model:  2.53E+006 
   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 =  69.9203 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.836 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    :  681
      Log Koc:  2.833 

 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: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.64E+015  hours   (2.766E+014 days)
    Half-Life from Model Lake : 7.243E+016  hours   (3.018E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.286           3.67         1000       
   Water     27.8            208          1000       
   Soil      71.9            416          1000       
   Sediment  0.0794          1.87e+003    0          
     Persistence Time: 337 hr




                    

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