ChemSpider 2D Image | Esketamine | C13H16ClNO

Esketamine

  • Molecular FormulaC13H16ClNO
  • Average mass237.725 Da
  • Monoisotopic mass237.092041 Da
  • ChemSpider ID158414
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(+)-Ketamine
(2S)-2-(2-Chlorophenyl)-2-(methylamino)cyclohexanone [ACD/IUPAC Name]
(2S)-2-(2-Chlorophényl)-2-(méthylamino)cyclohexanone [French] [ACD/IUPAC Name]
(2S)-2-(2-Chlorphenyl)-2-(methylamino)cyclohexanon [German] [ACD/IUPAC Name]
(S)-Ketamine
33643-46-8 [RN]
50LFG02TXD
7884
Cyclohexanone, 2-(2-chlorophenyl)-2-(methylamino)-, (2S)- [ACD/Index Name]
Cyclohexanone, 2-(2-chlorophenyl)-2-(methylamino)-, (S)-
More...

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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