ChemSpider 2D Image | 2-(Dimethylamino)ethyl laurate | C16H33NO2

2-(Dimethylamino)ethyl laurate

  • Molecular FormulaC16H33NO2
  • Average mass271.439 Da
  • Monoisotopic mass271.251129 Da
  • ChemSpider ID307948

More details:

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

2-(Dimethylamino)ethyl laurate [ACD/IUPAC Name]
2-(Dimethylamino)ethyllaurat [German] [ACD/IUPAC Name]
34839-10-6 [RN]
Dodecanoic acid, 2-(dimethylamino)ethyl ester [ACD/Index Name]
Laurate de 2-(diméthylamino)éthyle [French] [ACD/IUPAC Name]
(N,N)-Dimethyl)ethyl Laurate
2-(dimethylamino)ethyl dodecanoate
2-dimethylaminoethyl dodecanoate
2-Dimethylaminoethyl Laurate
474923-27-8 [RN]

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

NSC405542 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 344.9±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.9±3.0 kJ/mol
    Flash Point: 98.0±11.3 °C
    Index of Refraction: 1.451
    Molar Refractivity: 81.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 19.09
    ACD/KOC (pH 5.5): 52.42
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 919.75
    ACD/KOC (pH 7.4): 2525.30
    Polar Surface Area: 30 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 31.6±3.0 dyne/cm
    Molar Volume: 303.4±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000186  (Modified Grain method)
    Subcooled liquid VP: 0.000537 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):  10.17
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5303 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 :   1.96E-006  atm-m3/mole
   Group Method:   1.81E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.532E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -4.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6957
   Biowin2 (Non-Linear Model)     :   0.9455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7831  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7577
   Biowin6 (MITI Non-Linear Model):   0.8188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3115
 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):  0.0716 Pa (0.000537 mm Hg)
  Log Koa (Koawin est  ): 9.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.19E-005 
       Octanol/air (Koa) model:  0.000292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00151 
       Mackay model           :  0.00334 
       Octanol/air (Koa) model:  0.0229 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.0284 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.365 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6525
      Log Koc:  3.815 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.775E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.511  days   
  Kb Half-Life at pH 7:       5.818  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.136 (BCF = 136.6)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      534.6  hours   (22.28 days)
    Half-Life from Model Lake :       5970  hours   (248.8 days)

 Removal In Wastewater Treatment:
    Total removal:              77.07  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.37  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.222           2.73         1000       
   Water     18.4            360          1000       
   Soil      61.2            720          1000       
   Sediment  20.1            3.24e+003    0          
     Persistence Time: 568 hr

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