ChemSpider 2D Image | LAUROYL ARGININE | C18H36N4O3

LAUROYL ARGININE

  • Molecular FormulaC18H36N4O3
  • Average mass356.503 Da
  • Monoisotopic mass356.278748 Da
  • ChemSpider ID4954337

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

255-851-2 [EINECS]
42492-22-8 [RN]
L-arginine, N2-(1-oxododecyl)-
LAUROYL ARGININE
L-Ornithine, N5-(diaminomethylene)-N2-(1-oxododecyl)- [ACD/Index Name]
N2-Dodecanoyl-L-arginine
N5-(Diaminomethylen)-N2-dodecanoyl-L-ornithin [German] [ACD/IUPAC Name]
N5-(Diaminomethylene)-N2-dodecanoyl-L-ornithine [ACD/IUPAC Name]
N5-(Diaminométhylène)-N2-dodecanoyl-L-ornithine [French] [ACD/IUPAC Name]
N-Lauroyl-L-arginine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

65091WP61D [DBID]
UNII:65091WP61D [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.531
    Molar Refractivity: 97.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 6
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 1
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.58
    ACD/LogD (pH 7.4): 1.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.01
    Polar Surface Area: 131 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 316.3±7.0 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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-012  (Modified Grain method)
    Subcooled liquid VP: 1.8E-009 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):  7.439
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8388.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.293E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -17.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9691
   Biowin2 (Non-Linear Model)     :   0.9579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0201  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1934  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5515
   Biowin6 (MITI Non-Linear Model):   0.4396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2297
 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):  2.4E-007 Pa (1.8E-009 mm Hg)
  Log Koa (Koawin est  ): 20.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.5 
       Octanol/air (Koa) model:  1.39E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.8819 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.128E+004
      Log Koc:  4.052 

 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: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.095E+016  hours   (4.561E+014 days)
    Half-Life from Model Lake : 1.194E+017  hours   (4.975E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       1.35e-009       3.38         1000       
   Water     16.3            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.556           3.24e+003    0          
     Persistence Time: 782 hr

    Click to predict properties on the Chemicalize site


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