ChemSpider 2D Image | LAUROYL PROLINE | C17H31NO3

LAUROYL PROLINE

  • Molecular FormulaC17H31NO3
  • Average mass297.433 Da
  • Monoisotopic mass297.230408 Da
  • ChemSpider ID8284196

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-(1-oxododecyl)-L-proline
1-Dodecanoyl-L-prolin [German] [ACD/IUPAC Name]
1-Dodecanoyl-L-proline [ACD/IUPAC Name]
1-Dodecanoyl-L-proline [French] [ACD/IUPAC Name]
261-407-9 [EINECS]
58725-39-6 [RN]
LAUROYL PROLINE
L-Proline, 1-(1-oxododecyl)- [ACD/Index Name]
(2S)-1-(1-oxododecyl)-2-pyrrolidinecarboxylic acid
(2S)-1-dodecanoylpyrrolidine-2-carboxylic acid
More...

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

HDI505B669 [DBID]
UNII:HDI505B669 [DBID]
UNII-HDI505B669 [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: 465.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 79.6±6.0 kJ/mol
Flash Point: 235.2±26.8 °C
Index of Refraction: 1.492
Molar Refractivity: 83.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 28.15
ACD/KOC (pH 5.5): 116.35
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.80
Polar Surface Area: 58 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 288.3±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-008  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  0.8374
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.859 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 :   1.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.440E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -8.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9972
   Biowin2 (Non-Linear Model)     :   0.9814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1506  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2787  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7012
   Biowin6 (MITI Non-Linear Model):   0.7014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0030
 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):  0.000215 Pa (1.61E-006 mm Hg)
  Log Koa (Koawin est  ): 13.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  4.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.335 
       Mackay model           :  0.528 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5887 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.086 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.432 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1648
      Log Koc:  3.217 

 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: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.526E+006  hours   (3.969E+005 days)
    Half-Life from Model Lake : 1.039E+008  hours   (4.33E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.00268         6.17         1000       
   Water     13.3            360          1000       
   Soil      74.5            720          1000       
   Sediment  12.2            3.24e+003    0          
     Persistence Time: 879 hr

Click to predict properties on the Chemicalize site


Advertisement