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ChemSpider 2D Image | 2-Amino-2-phenylcyclohexanone | C12H15NO

2-Amino-2-phenylcyclohexanone

  • Molecular FormulaC12H15NO
  • Average mass189.254 Da
  • Monoisotopic mass189.115356 Da
  • ChemSpider ID15454387

More details:





Date of deprecation: 11:59, May 12, 2014
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

2-Amino-2-phenylcyclohexanon [German] [ACD/IUPAC Name]
2-Amino-2-phenylcyclohexanone [ACD/IUPAC Name]
2-Amino-2-phénylcyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 2-amino-2-phenyl- [ACD/Index Name]
7015-20-5 [RN]
7015-50-1 [RN]
MFCD20694372

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

Density: 1.1±0.0 g/cm3
Boiling Point: 335.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 57.8±0.0 kJ/mol
Flash Point: 156.5±0.0 °C
Index of Refraction: 1.556
Molar Refractivity: 55.7±0.0 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.45
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 15.64
ACD/KOC (pH 7.4): 234.13
Polar Surface Area: 43 Å2
Polarizability: 22.1±0.0 10-24cm3
Surface Tension: 43.9±0.0 dyne/cm
Molar Volume: 173.1±0.0 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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000178  (Modified Grain method)
    Subcooled liquid VP: 0.000818 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):  9638
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26828 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 :   8.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.599E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -6.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7623
   Biowin2 (Non-Linear Model)     :   0.7415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5928  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4877
   Biowin6 (MITI Non-Linear Model):   0.3909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4518
 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):  0.109 Pa (0.000818 mm Hg)
  Log Koa (Koawin est  ): 8.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E-005 
       Octanol/air (Koa) model:  7.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000993 
       Mackay model           :  0.0022 
       Octanol/air (Koa) model:  0.00578 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5312 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  678.6
      Log Koc:  2.832 

 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 = 0.850 (BCF = 7.082)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.51E+004  hours   (3962 days)
    Half-Life from Model Lake : 1.038E+006  hours   (4.323E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.0669          7.03         1000       
   Water     24.2            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.0945          8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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