ChemSpider 2D Image | N-Dodecanoylphenylalanine | C21H33NO3

N-Dodecanoylphenylalanine

  • Molecular FormulaC21H33NO3
  • Average mass347.492 Da
  • Monoisotopic mass347.246033 Da
  • ChemSpider ID13518838

More details:

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

14379-64-7 [RN]
N-dodecanoyl-phenlyalanine
N-Dodecanoylphenylalanin [German] [ACD/IUPAC Name]
N-Dodecanoylphenylalanine [ACD/IUPAC Name]
N-Dodecanoylphénylalanine [French] [ACD/IUPAC Name]
Phenylalanine, N-(1-oxododecyl)- [ACD/Index Name]
[14379-64-7] [RN]
144809-28-9 [RN]
2-DODECANAMIDO-3-PHENYLPROPANOIC ACID
MFCD00377858
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 539.6±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 280.1±28.2 °C
Index of Refraction: 1.511
Molar Refractivity: 101.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 110.90
ACD/KOC (pH 5.5): 236.89
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 4.63
ACD/KOC (pH 7.4): 9.90
Polar Surface Area: 66 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 337.8±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-011  (Modified Grain method)
    Subcooled liquid VP: 8.22E-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):  0.04692
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77226 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 :   6.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.217E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -9.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1561
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9871  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1428  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4154
   Biowin6 (MITI Non-Linear Model):   0.3111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2290
 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):  1.1E-006 Pa (8.22E-009 mm Hg)
  Log Koa (Koawin est  ): 15.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74 
       Octanol/air (Koa) model:  925 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9009 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.436E+004
      Log Koc:  4.387 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.644E+008  hours   (6.849E+006 days)
    Half-Life from Model Lake : 1.793E+009  hours   (7.471E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.0104          7.15         1000       
   Water     6.03            360          1000       
   Soil      49.5            720          1000       
   Sediment  44.5            3.24e+003    0          
     Persistence Time: 1.3e+003 hr

Click to predict properties on the Chemicalize site


Advertisement