ChemSpider 2D Image | XQY6JVF94X | C12H14ClNO

XQY6JVF94X

  • Molecular FormulaC12H14ClNO
  • Average mass223.699 Da
  • Monoisotopic mass223.076385 Da
  • ChemSpider ID110322

More details:






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

2-Amino-2-(2-chlorophenyl)cyclohexanone [ACD/IUPAC Name]
2-Amino-2-(2-chlorophényl)cyclohexanone [French] [ACD/IUPAC Name]
2-Amino-2-(2-chlorphenyl)cyclohexanon [German] [ACD/IUPAC Name]
2-amino-2-(o-chlorophenyl)cyclohexanone
35211-10-0 [RN]
Cyclohexanone, 2-amino-2-(2-chlorophenyl)- [ACD/Index Name]
norketamine
NORKETAMINE, (R)-
NORKETAMINE, (S)-
UNII:XQY6JVF94X
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 368.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 176.7±27.9 °C
Index of Refraction: 1.569
Molar Refractivity: 60.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.63
ACD/KOC (pH 5.5): 28.88
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 9.99
ACD/KOC (pH 7.4): 177.31
Polar Surface Area: 43 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 185.1±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000266 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):  1801
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6446.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.867E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -6.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4354
   Biowin2 (Non-Linear Model)     :   0.0373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2273  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3832
   Biowin6 (MITI Non-Linear Model):   0.1447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9768
 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):  0.0355 Pa (0.000266 mm Hg)
  Log Koa (Koawin est  ): 9.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E-005 
       Octanol/air (Koa) model:  0.000437 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00305 
       Mackay model           :  0.00672 
       Octanol/air (Koa) model:  0.0337 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8810 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1122
      Log Koc:  3.050 

 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 = 1.346 (BCF = 22.2)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.394E+005  hours   (5810 days)
    Half-Life from Model Lake : 1.521E+006  hours   (6.339E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.0437          7.58         1000       
   Water     15.6            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.173           8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

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