ChemSpider 2D Image | ketobemidone | C15H21NO2

ketobemidone

  • Molecular FormulaC15H21NO2
  • Average mass247.333 Da
  • Monoisotopic mass247.157227 Da
  • ChemSpider ID9697

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1-[4-(3-Hydroxyphenyl)-1-methyl-4-piperidinyl]-1-propanon [German] [ACD/IUPAC Name]
1-[4-(3-Hydroxyphenyl)-1-methyl-4-piperidinyl]-1-propanone [ACD/IUPAC Name]
1-[4-(3-Hydroxyphényl)-1-méthyl-4-pipéridinyl]-1-propanone [French] [ACD/IUPAC Name]
1-[4-(3-Hydroxyphenyl)-1-methyl-4-piperidyl]-1-propanone
1-[4-(3-Hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one
1-[4-(m-Hydroxyphenyl)-1-methyl-4-piperidyl]-1-propanone
1274
1-Propanone, 1-[4- (3-hydroxyphenyl)-1-methyl-4-piperidinyl]-
1-Propanone, 1-[4- (m-hydroxyphenyl)-1-methyl-4-piperidyl]-
1-Propanone, 1-[4-(3-hydroxyphenyl)-1-methyl-4-piperidinyl]- [ACD/Index Name]
More...

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

BRN 0218226 [DBID]
C11792 [DBID]
Ciba 7115 [DBID]
DEA No. 9628 [DBID]
K 4710 [DBID]
NSC 117863 [DBID]
NSC117863 [DBID]
WIN 1539 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2096 (estimated with error: 89) NIST Spectra mainlib_58674
    • Retention Index (Normal Alkane):

      2035 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 469794; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 469794; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2060 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 469794; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      2036.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 469794; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 391.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 190.4±27.9 °C
Index of Refraction: 1.544
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.19
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 2.58
ACD/KOC (pH 7.4): 52.67
Polar Surface Area: 41 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 226.3±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) =  1.94
    Log Kow (Exper. database match) =  1.02
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.26E-007  (Modified Grain method)
    MP  (exp database):  156.5 deg C
    Subcooled liquid VP: 1.83E-005 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):  1.275e+005
       log Kow used: 1.02 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.108E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (exp database)
  Log Kaw used:  -10.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3632
   Biowin2 (Non-Linear Model)     :   0.0181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2196  (months      )
   Biowin4 (Primary Survey Model) :   3.0669  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3031
   Biowin6 (MITI Non-Linear Model):   0.1372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8791
 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):  0.00244 Pa (1.83E-005 mm Hg)
  Log Koa (Koawin est  ): 11.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00123 
       Octanol/air (Koa) model:  0.222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0425 
       Mackay model           :  0.0896 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.3889 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.066 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3681
      Log Koc:  3.566 

 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 = 0.085 (BCF = 1.217)
       log Kow used: 1.02 (expkow database)

 Volatilization from Water:
    Henry LC:  2.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.254E+009  hours   (1.356E+008 days)
    Half-Life from Model Lake : 3.549E+010  hours   (1.479E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.26e-006       1.49         1000       
   Water     43              1.44e+003    1000       
   Soil      56.9            2.88e+003    1000       
   Sediment  0.0924          1.3e+004     0          
     Persistence Time: 1.29e+003 hr




                    

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