ChemSpider 2D Image | PALMITOYL PROLINE | C21H39NO3

PALMITOYL PROLINE

  • Molecular FormulaC21H39NO3
  • Average mass353.539 Da
  • Monoisotopic mass353.292999 Da
  • ChemSpider ID19975146

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-Palmitoyl-L-prolin [German] [ACD/IUPAC Name]
1-Palmitoyl-L-proline [ACD/IUPAC Name]
1-Palmitoyl-L-proline [French] [ACD/IUPAC Name]
261-763-5 [EINECS]
59441-32-6 [RN]
L-Proline, 1-(1-oxohexadecyl)- [ACD/Index Name]
N-palmitoyl-l-proline
N-Palmitoylproline
PALMITOYL PROLINE
(2S)-1-(1-oxohexadecyl)-2-pyrrolidinecarboxylic acid
More...

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

I49727TDYF [DBID]
UNII:I49727TDYF [DBID]
UNII-I49727TDYF [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 511.6±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 85.7±6.0 kJ/mol
Flash Point: 263.2±28.2 °C
Index of Refraction: 1.488
Molar Refractivity: 102.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.67
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 1600.75
ACD/KOC (pH 5.5): 2097.52
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 38.48
ACD/KOC (pH 7.4): 50.42
Polar Surface Area: 58 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 354.4±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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-009  (Modified Grain method)
    Subcooled liquid VP: 1.13E-007 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):  0.008164
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21857 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 :   3.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.231E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -7.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9705
   Biowin2 (Non-Linear Model)     :   0.9595
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0266  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1977  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7320
   Biowin6 (MITI Non-Linear Model):   0.7215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1009
 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):  1.51E-005 Pa (1.13E-007 mm Hg)
  Log Koa (Koawin est  ): 14.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.878 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2409 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.907E+004
      Log Koc:  4.280 

 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: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.356E+006  hours   (1.398E+005 days)
    Half-Life from Model Lake : 3.661E+007  hours   (1.526E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.027           5.43         1000       
   Water     3.72            360          1000       
   Soil      40.2            720          1000       
   Sediment  56              3.24e+003    0          
     Persistence Time: 1.51e+003 hr

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