ChemSpider 2D Image | 2-(2-Chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexanone | C13H16ClNO2

2-(2-Chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexanone

  • Molecular FormulaC13H16ClNO2
  • Average mass253.725 Da
  • Monoisotopic mass253.086960 Da
  • ChemSpider ID117908

More details:






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

2-(2-Chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexanone [ACD/IUPAC Name]
2-(2-Chlorophényl)-6-hydroxy-2-(méthylamino)cyclohexanone [French] [ACD/IUPAC Name]
2-(2-Chlorphenyl)-6-hydroxy-2-(methylamino)cyclohexanon [German] [ACD/IUPAC Name]
Cyclohexanone, 2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)- [ACD/Index Name]
2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexan-1-one
6-Hydroxyketamine
81395-75-7 [RN]
CYCLOHEXANONE, 2-(2-CHLOROPHENYL)-6-HYDROXY-2-(METHYLAMINO)-, CIS-
hmdb

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

Density: 1.3±0.1 g/cm3
Boiling Point: 414.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 204.5±28.7 °C
Index of Refraction: 1.585
Molar Refractivity: 67.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.04
ACD/KOC (pH 5.5): 38.37
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.37
ACD/KOC (pH 7.4): 157.42
Polar Surface Area: 49 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 200.7±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-008  (Modified Grain method)
    Subcooled liquid VP: 9.15E-007 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):  1673
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.271E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -7.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5798
   Biowin2 (Non-Linear Model)     :   0.0719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3817  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4482
   Biowin6 (MITI Non-Linear Model):   0.1207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7641
 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):  0.000122 Pa (9.15E-007 mm Hg)
  Log Koa (Koawin est  ): 9.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  0.000883 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.47 
       Mackay model           :  0.663 
       Octanol/air (Koa) model:  0.066 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.6879 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.567 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.75
      Log Koc:  1.923 

 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 = 1.227 (BCF = 16.88)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.338E+005  hours   (1.807E+004 days)
    Half-Life from Model Lake : 4.732E+006  hours   (1.972E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.0286          3.11         1000       
   Water     17.4            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement