ChemSpider 2D Image | Lauroylsarcosine | C15H29NO3

Lauroylsarcosine

  • Molecular FormulaC15H29NO3
  • Average mass271.396 Da
  • Monoisotopic mass271.214752 Da
  • ChemSpider ID7071

More details:

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

2-(N-methyldodecanamido)acetic acid
202-608-3 [EINECS]
97-78-9 [RN]
Glycine, N-methyl-N-(1-oxododecyl)- [ACD/Index Name]
Lauroyl sarcosine
Lauroylsarcosine
N-Dodecanoyl-N-methylglycin [German] [ACD/IUPAC Name]
N-Dodecanoyl-N-methylglycine [ACD/IUPAC Name]
N-Dodecanoyl-N-méthylglycine [French] [ACD/IUPAC Name]
N-Lauroylsarcosine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1792084 [DBID]
LIJ19P3L6F [DBID]
MFCD00021749 [DBID]
61739_FLUKA [DBID]
L5000_SIGMA [DBID]
L7414_SIGMA [DBID]
NSC 96994 [DBID]
NSC117874 [DBID]
NSC96994 [DBID]
UNII:LIJ19P3L6F [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 413.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.1±6.0 kJ/mol
Flash Point: 203.7±24.0 °C
Index of Refraction: 1.471
Molar Refractivity: 76.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 4.46
ACD/KOC (pH 5.5): 22.60
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.07
Polar Surface Area: 58 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 275.1±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-007  (Modified Grain method)
    Subcooled liquid VP: 7.04E-006 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):  5.659
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.53 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.411E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -8.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0096
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2081  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3162  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7569
   Biowin6 (MITI Non-Linear Model):   0.8137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2640
 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):  0.000939 Pa (7.04E-006 mm Hg)
  Log Koa (Koawin est  ): 12.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0032 
       Octanol/air (Koa) model:  0.556 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.103 
       Mackay model           :  0.204 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.4991 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434.3
      Log Koc:  2.638 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.092E+006  hours   (2.955E+005 days)
    Half-Life from Model Lake : 7.737E+007  hours   (3.224E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.00263         7.23         1000       
   Water     15.6            360          1000       
   Soil      82              720          1000       
   Sediment  2.46            3.24e+003    0          
     Persistence Time: 798 hr

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