ChemSpider 2D Image | pyrovalerone | C16H23NO

pyrovalerone

  • Molecular FormulaC16H23NO
  • Average mass245.360 Da
  • Monoisotopic mass245.177963 Da
  • ChemSpider ID13733

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

1-(1-Pyrrolidinyl)butyl p-Tolyl Ketone
1-(4-Methylphenyl)-2-(1-pyrrolidinyl)-1-pentanon [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-2-(1-pyrrolidinyl)-1-pentanone [ACD/IUPAC Name]
1-(4-Méthylphényl)-2-(1-pyrrolidinyl)-1-pentanone [French] [ACD/IUPAC Name]
1-(4-Methylphenyl)-2-(pyrrolidin-1-yl)pentan-1-one
1-(p-Tolyl)-1-oxo-2-pyrrolidino-n-pentane
1-(p-Tolyl)-2-pyrrolidino-1-pentanone
1-Pentanone, 1-(4-methylphenyl)-2-(1-pyrrolidinyl)- [ACD/Index Name]
214-556-9 [EINECS]
3563-49-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DEA No. 1485 [DBID]
F 1983 [DBID]
Sp 1059 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1968 (estimated with error: 89) NIST Spectra mainlib_120957
    • Retention Index (Normal Alkane):

      1882.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 3563493; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Georgakopoulos, C.G.; Kiburis, J.C.; Jurs, P.C., Prediction of Gas Chromatographic Relative Retention Times of Stimulants and Narcotics, Anal. Chem., 63(18), 1991, 2021-2024.) NIST Spectra nist ri
      1860.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 220 C; End T: 270 C; CAS no: 3563493; Active phase: OV-101; Substrate: Chromosorb (100-120 mesh); Data type: Normal alkane RI; Authors: Cailleux, A.; Turcant, A.; Premel-Cabic, A.; Allain, P., Identification and Quantitation of Neutral and Basic Drugs in Blood By Gas Chromatography and Mass Spectrometry, J. Chromatogr. Sci., 19, 1981, 163-176.) NIST Spectra nist ri
      1863 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 75 C; End T: 320 C; End time: 2 min; CAS no: 3563493; Active phase: Ultra-2; Phase thickness: 0.11 um; Data type: Normal alkane RI; Authors: Hemmersbach, P.; de la Torre, R., Review. Stimulants, narcotics and .beta.-blockers: 25 years of development in analytical techniques for doping control, J. Chromatogr. B, 687, 1996, 221-238.) 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: 362.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 127.3±12.5 °C
Index of Refraction: 1.535
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.99
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 43.95
ACD/KOC (pH 7.4): 293.42
Polar Surface Area: 20 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 240.6±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00024 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):  39.83
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  409.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.910E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -5.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4870
   Biowin2 (Non-Linear Model)     :   0.0708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3048  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1150  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2169
   Biowin6 (MITI Non-Linear Model):   0.1139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0577
 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):  0.032 Pa (0.00024 mm Hg)
  Log Koa (Koawin est  ): 9.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-005 
       Octanol/air (Koa) model:  0.000887 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00337 
       Mackay model           :  0.00744 
       Octanol/air (Koa) model:  0.0663 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.7007 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4360
      Log Koc:  3.639 

 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 = 1.893 (BCF = 78.13)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4705  hours   (196 days)
    Half-Life from Model Lake : 5.146E+004  hours   (2144 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.0873          2.36         1000       
   Water     15.1            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  10.4            8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

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