ChemSpider 2D Image | 3-Oxo-N-[(3S)-2-oxo-3-pyrrolidinyl]dodecanamide | C16H28N2O3

3-Oxo-N-[(3S)-2-oxo-3-pyrrolidinyl]dodecanamide

  • Molecular FormulaC16H28N2O3
  • Average mass296.405 Da
  • Monoisotopic mass296.209991 Da
  • ChemSpider ID17279501
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

3-Oxo-N-[(3S)-2-oxo-3-pyrrolidinyl]dodecanamid [German] [ACD/IUPAC Name]
3-Oxo-N-[(3S)-2-oxo-3-pyrrolidinyl]dodecanamide [ACD/IUPAC Name]
3-Oxo-N-[(3S)-2-oxo-3-pyrrolidinyl]dodécanamide [French] [ACD/IUPAC Name]
3-OXO-N-[(3S)-2-OXOPYRROLIDIN-3-YL]DODECANAMIDE
Dodecanamide, 3-oxo-N-[(3S)-2-oxo-3-pyrrolidinyl]- [ACD/Index Name]
OHM

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

10471648 [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: 542.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 194.3±30.3 °C
Index of Refraction: 1.495
Molar Refractivity: 81.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.07
ACD/KOC (pH 5.5): 572.98
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.86
ACD/KOC (pH 7.4): 570.65
Polar Surface Area: 75 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 41.4±5.0 dyne/cm
Molar Volume: 280.4±5.0 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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.41E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-008 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):  297
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16570 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.236E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -10.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1420
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7116  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0778  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6984
   Biowin6 (MITI Non-Linear Model):   0.6904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0555
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 12.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  0.507 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8267 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  778.7
      Log Koc:  2.891 

 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 = 0.776 (BCF = 5.973)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  9.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.024E+009  hours   (4.268E+007 days)
    Half-Life from Model Lake : 1.118E+010  hours   (4.656E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.00111         7.16         1000       
   Water     24.5            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.38e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement