ChemSpider 2D Image | 1-Lauroyl-2-pyrrolidinone | C16H29NO2

1-Lauroyl-2-pyrrolidinone

  • Molecular FormulaC16H29NO2
  • Average mass267.407 Da
  • Monoisotopic mass267.219818 Da
  • ChemSpider ID85855

More details:

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

1-Dodecanoyl-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-Dodecanoyl-2-pyrrolidinone [ACD/IUPAC Name]
1-Dodecanoyl-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-Dodecanoylpyrrolidin-2-one
1-Lauroyl-2-pyrrolidinone
2-Pyrrolidinone, 1-(1-oxododecyl)- [ACD/Index Name]
1-Dodecanoyl-pyrrolidin-2-one
66283-26-9 [RN]
68083-55-6 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL349541/

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

NSC20903 [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: 391.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 153.6±11.6 °C
Index of Refraction: 1.482
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3561.66
ACD/KOC (pH 5.5): 12130.19
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3561.66
ACD/KOC (pH 7.4): 12130.19
Polar Surface Area: 37 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 272.6±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) =  4.28
    Log Kow (Exper. database match) =  5.05
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.4E-008  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  0.9198
       log Kow used: 5.05 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.831E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (exp database)
  Log Kaw used:  -4.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7287
   Biowin2 (Non-Linear Model)     :   0.7418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9066  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4703
   Biowin6 (MITI Non-Linear Model):   0.4575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3386
 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):  0.000291 Pa (2.18E-006 mm Hg)
  Log Koa (Koawin est  ): 9.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  0.000535 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.452 
       Octanol/air (Koa) model:  0.041 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9828 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.379 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.362 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6265
      Log Koc:  3.797 

 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 = 2.189 (BCF = 154.3)
       log Kow used: 5.05 (expkow database)

 Volatilization from Water:
    Henry LC:  1.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      761.5  hours   (31.73 days)
    Half-Life from Model Lake :       8445  hours   (351.9 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.53  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.44            6.76         1000       
   Water     17              360          1000       
   Soil      61              720          1000       
   Sediment  21.6            3.24e+003    0          
     Persistence Time: 614 hr

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