ChemSpider 2D Image | Octadecyl N,N-dimethylglycinate | C22H45NO2

Octadecyl N,N-dimethylglycinate

  • Molecular FormulaC22H45NO2
  • Average mass355.598 Da
  • Monoisotopic mass355.345032 Da
  • ChemSpider ID2713388

More details:






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

Glycine, N,N-dimethyl-, octadecyl ester [ACD/Index Name]
N,N-Diméthylglycinate d'octadécyle [French] [ACD/IUPAC Name]
Octadecyl N,N-dimethylglycinate [ACD/IUPAC Name]
Octadecyl-N,N-dimethylglycinat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 426.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 100.6±14.9 °C
Index of Refraction: 1.456
Molar Refractivity: 109.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 9.20
ACD/LogD (pH 5.5): 7.05
ACD/BCF (pH 5.5): 52537.16
ACD/KOC (pH 5.5): 27681.90
ACD/LogD (pH 7.4): 8.52
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 824936.38
Polar Surface Area: 30 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 402.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-006  (Modified Grain method)
    Subcooled liquid VP: 1.09E-005 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):  0.009902
       log Kow used: 7.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0051298 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.820E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.93  (KowWin est)
  Log Kaw used:  -2.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6556
   Biowin2 (Non-Linear Model)     :   0.8401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5971  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8038
   Biowin6 (MITI Non-Linear Model):   0.8396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1555
 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):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 9.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.00239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.16 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.5723 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.343 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.568E+005
      Log Koc:  5.410 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.170E-001  L/mol-sec
  Kb Half-Life at pH 8:      36.964  days   
  Kb Half-Life at pH 7:       1.012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.039 (BCF = 109.3)
       log Kow used: 7.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.000214 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.084  hours
    Half-Life from Model Lake :      235.4  hours   (9.808 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.04            2.69         1000       
   Water     1.93            900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.09e+003 hr




                    

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