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ChemSpider 2D Image | 1-Butylpyrrolidin-2-one | C8H15NO

1-Butylpyrrolidin-2-one

  • Molecular FormulaC8H15NO
  • Average mass141.211 Da
  • Monoisotopic mass141.115356 Da
  • ChemSpider ID17922

More details:






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

1-Butyl-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-Butyl-2-pyrrolidinone
1-Butyl-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-Butylpyrrolidin-2-one [ACD/IUPAC Name]
222-437-8 [EINECS]
2-Pyrrolidinone, 1-butyl- [ACD/Index Name]
3470-98-2 [RN]
N-Butyl-2-pyrrolidinone
T5NVTJ A4 [WLN]
More...

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

MFCD00020876 [DBID] [MDL number]
BRN 0111543 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1218 (estimated with error: 83) NIST Spectra mainlib_29174
    • Retention Index (Normal Alkane):

      2236 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 180 C; End time: 40 min; CAS no: 3470982; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yanagimoto, K.; Ochi, H.; Lee, K.-G.; Shibamoto, T., Antioxidative activities of fractions obtained from brewed coffee, J. Agric. Food Chem., 52, 2004, 592-596.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 243.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 103.0±9.3 °C
Index of Refraction: 1.467
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.03
ACD/KOC (pH 5.5): 125.90
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.03
ACD/KOC (pH 7.4): 125.90
Polar Surface Area: 20 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 146.9±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0104  (Modified Grain method)
    Subcooled liquid VP: 0.0182 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):  5629
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.433E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -5.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9989
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1312  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1185  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6265
   Biowin6 (MITI Non-Linear Model):   0.7945
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4112
 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):  2.43 Pa (0.0182 mm Hg)
  Log Koa (Koawin est  ): 6.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-006 
       Octanol/air (Koa) model:  1.91E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.47E-005 
       Mackay model           :  9.89E-005 
       Octanol/air (Koa) model:  0.000152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8727 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.6
      Log Koc:  2.139 

 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 = 0.353 (BCF = 2.252)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9429  hours   (392.9 days)
    Half-Life from Model Lake :  1.03E+005  hours   (4290 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.63            8.89         1000       
   Water     36.3            360          1000       
   Soil      63              720          1000       
   Sediment  0.0811          3.24e+003    0          
     Persistence Time: 450 hr




                    

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