ChemSpider 2D Image | Ketamine | C13H16ClNO

Ketamine

  • Molecular FormulaC13H16ClNO
  • Average mass237.725 Da
  • Monoisotopic mass237.092041 Da
  • ChemSpider ID3689

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

(±)-2-(2-Chlorophenyl)-2-(methylamino)cyclohexanone
(±)-2-(2-Chlorophenyl)-2-(methylamino)cyclohexanone
(±)-2-(o-Chlorophenyl)-2-(methylamino)cyclohexanone
(±)-Ketamine
2-(2-Chlorophenyl)-2-(methylamino)cyclohexanone [ACD/IUPAC Name]
2-(2-Chlorophényl)-2-(méthylamino)cyclohexanone [French] [ACD/IUPAC Name]
2-(2-Chlorphenyl)-2-(methylamino)cyclohexanon [German] [ACD/IUPAC Name]
2-(o-Chlorophenyl)-2-(methylamino)cyclohexanone
229-804-1 [EINECS]
6740-88-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CI 581 [DBID]
BRN 2216965 [DBID]
C07525 [DBID]
CI 581 base [DBID]
CLSTA 20 [DBID]
DEA No. 7285 [DBID]
DivK1c_000217 [DBID]
KBio1_000217 [DBID]
NINDS_000217 [DBID]
NSC 70151 [DBID]
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1977 (estimated with error: 89) NIST Spectra mainlib_157938, replib_247821, replib_250702, replib_313253, replib_335534
      1820 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 100477723; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1853.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 12 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 290 C; Start time: 1 min; CAS no: 100477723; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Neill, G.P.; Davies, N.W.; McLean, S., Automated screening procedure using gas chromatography-mass spectrometry for identification of drugs after their extraction from biological samples, J. Chromatogr., 565, 1991, 207-224.) NIST Spectra nist ri
      1843 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 100477723; 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
      1856.1 (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: 100477723; 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
      1864.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 100C(2min) =>30C/min =>205C=>2.5C/min =>240C =>30C/min =>290C; CAS no: 100477723; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sporkert, F.; Pragst, F., Use of headspace solid-phase microextraction (HS-SPME) in hair analysis for organic compounds, Forensic Sci. Int., 107, 2000, 129-148.) NIST Spectra nist ri
      1850.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 290 0C (9.5 min); CAS no: 100477723; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vartiovaara, J.; Vuori, E.; Sunila, P., The advantage of dual-column approach and retention indices combined with refined reporting in gas chromatographic drug screening, J. Hi. Res. Chromatogr., 19, 1996, 313-321.) NIST Spectra nist ri
      1861.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: .5 K/min; Start T: 100 C; End T: 310 C; End time: 10 min; Start time: 2 min; CAS no: 100477723; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Drummer, O.H.; Horomidis, S.; Kourtis, S.K.; Syrjanen, M.L.; Tippet, P., Capillary gas chromatographic drug screen for use in forensic toxicology, J. Anal. Toxicol., 18, 1994, 134-138.) NIST Spectra nist ri
      1847.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 110 C; End T: 290 C; End time: 6.5 min; Start time: 1 min; CAS no: 100477723; Active phase: Ultra-2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Watts, V.W.; Simonick, T.F., A retention index library for commonly encountered drugs and metabolites using tri-n-alkylamines as reference compounds, nitrogen-phosphorus detectors, and dual capillary chromatography, J. Anal. Toxicol., 11, 1987, 210-214.) NIST Spectra nist ri
    • Retention Index (Linear):

      1861 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 160 C; End T: 280 C; End time: 12 min; CAS no: 100477723; Active phase: SPB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Christ, D.W.; Noomano, P.; Rosas, M.; Rhone, D., Retention indices by wide-bore capillary gas chromatography with nitrogen-phosphorus detection, J. Anal. Toxicol., 12, 1988, 84-88.) NIST Spectra nist ri
      1805 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 250 C; CAS no: 100477723; Active phase: CBP-1; Carrier gas: N2; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri
      1830 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 100477723; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 363.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 173.8±27.9 °C
Index of Refraction: 1.562
Molar Refractivity: 65.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 2.40
ACD/KOC (pH 5.5): 33.81
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.51
ACD/KOC (pH 7.4): 303.55
Polar Surface Area: 29 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 43.9±5.0 dyne/cm
Molar Volume: 202.6±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) =  3.12
    Log Kow (Exper. database match) =  2.18
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-005  (Modified Grain method)
    MP  (exp database):  92.5 deg C
    Subcooled liquid VP: 0.000231 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):  3870
       log Kow used: 2.18 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2e+005 mg/L (25 deg C)
        Exper. Ref:  BUDAVARI,S ET AL. (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4836.6 mg/L
    Wat Sol (Exper. database match) =  200000.00
       Exper. Ref:  BUDAVARI,S ET AL. (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.163E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (exp database)
  Log Kaw used:  -6.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4287
   Biowin2 (Non-Linear Model)     :   0.0308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2571  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2070  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3419
   Biowin6 (MITI Non-Linear Model):   0.1032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0564
 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):  0.0308 Pa (0.000231 mm Hg)
  Log Koa (Koawin est  ): 8.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E-005 
       Octanol/air (Koa) model:  6.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00351 
       Mackay model           :  0.00773 
       Octanol/air (Koa) model:  0.00525 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.1458 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00562 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1675
      Log Koc:  3.224 

 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 = 0.979 (BCF = 9.519)
       log Kow used: 2.18 (expkow database)

 Volatilization from Water:
    Henry LC:  1.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.542E+004  hours   (2726 days)
    Half-Life from Model Lake : 7.138E+005  hours   (2.974E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.0734          3.33         1000       
   Water     23.1            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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