ChemSpider 2D Image | Dodecyl N,N-dimethyl-L-alaninate | C17H35NO2

Dodecyl N,N-dimethyl-L-alaninate

  • Molecular FormulaC17H35NO2
  • Average mass285.465 Da
  • Monoisotopic mass285.266785 Da
  • ChemSpider ID20084737
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

149196-89-4 [RN]
Dodecyl N,N-dimethyl-L-alaninate [ACD/IUPAC Name]
DODECYL-2-N,N-DIMETHYLAMINOPROPIONATE
Dodecyl-N,N-dimethyl-L-alaninat [German] [ACD/IUPAC Name]
L-Alanine, N,N-dimethyl-, dodecyl ester [ACD/Index Name]
N,N-Diméthyl-L-alaninate de dodécyle [French] [ACD/IUPAC Name]
N,N-Dimethyl-L-alanine dodecyl ester
(2S)-2-dimethylaminopropanoic acid dodecyl ester
(2S)-2-dimethylaminopropionic acid lauryl ester
(S)-dodecyl 2-(dimethylamino)propanoate
More...

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

6679UF28DO [DBID]
UNII:6679UF28DO [DBID]
UNII-6679UF28DO [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: 348.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 93.5±14.0 °C
Index of Refraction: 1.451
Molar Refractivity: 86.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 279.46
ACD/KOC (pH 5.5): 621.10
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 9188.30
ACD/KOC (pH 7.4): 20420.67
Polar Surface Area: 30 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 320.3±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000142  (Modified Grain method)
    Subcooled liquid VP: 0.000407 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):  3.721
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3422 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 :   5.20E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -2.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6890
   Biowin2 (Non-Linear Model)     :   0.9343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7521  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6459  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6163
   Biowin6 (MITI Non-Linear Model):   0.6441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5829
 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):  0.0543 Pa (0.000407 mm Hg)
  Log Koa (Koawin est  ): 8.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E-005 
       Octanol/air (Koa) model:  2.9E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00199 
       Mackay model           :  0.0044 
       Octanol/air (Koa) model:  0.00231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.1615 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.424 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0032 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.101E+004
      Log Koc:  4.042 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.652E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.329  years  
  Kb Half-Life at pH 7:      13.292  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.457 (BCF = 286.5)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.75  hours
    Half-Life from Model Lake :        368  hours   (15.33 days)

 Removal In Wastewater Treatment:
    Total removal:              86.94  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.99  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.219           2.85         1000       
   Water     13              360          1000       
   Soil      52.8            720          1000       
   Sediment  34              3.24e+003    0          
     Persistence Time: 656 hr




                    

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