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Search term: MF = 'C_{18}H_{16}ClNO'
ChemSpider 2D Image | 3-Anilino-5-(3-chlorophenyl)-2-cyclohexen-1-one | C18H16ClNO

3-Anilino-5-(3-chlorophenyl)-2-cyclohexen-1-one

  • Molecular FormulaC18H16ClNO
  • Average mass297.779 Da
  • Monoisotopic mass297.092041 Da
  • ChemSpider ID2160792

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

2-Cyclohexen-1-one, 5-(3-chlorophenyl)-3-(phenylamino)- [ACD/Index Name]
3-Anilino-5-(3-chlorophenyl)-2-cyclohexen-1-one [ACD/IUPAC Name]
3-Anilino-5-(3-chlorophényl)-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-Anilino-5-(3-chlorophenyl)cyclohex-2-en-1-one
3-Anilino-5-(3-chlorphenyl)-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
5-(3-Chloro-phenyl)-3-phenylamino-cyclohex-2-enone
(5S)-3-anilino-5-(3-chlorophenyl)cyclohex-2-en-1-one
333325-97-6 [RN]
5-(3-chlorophenyl)-3-(phenylamino)cyclohex-2-en-1-one
AC1MEZIF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/14922064 [DBID]
BAS 02232296 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 443.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 222.0±28.7 °C
    Index of Refraction: 1.651
    Molar Refractivity: 86.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1201.66
    ACD/KOC (pH 5.5): 5573.21
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1201.66
    ACD/KOC (pH 7.4): 5573.24
    Polar Surface Area: 29 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 235.3±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-007  (Modified Grain method)
    Subcooled liquid VP: 2.84E-006 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):  2.56
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1442 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.990E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -8.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3792
   Biowin2 (Non-Linear Model)     :   0.0385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1242  (months      )
   Biowin4 (Primary Survey Model) :   3.0585  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0977
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2715
 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):  0.000379 Pa (2.84E-006 mm Hg)
  Log Koa (Koawin est  ): 12.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00792 
       Octanol/air (Koa) model:  0.755 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.222 
       Mackay model           :  0.388 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.1547 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.232 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.305 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7942
      Log Koc:  3.900 

 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 = 2.630 (BCF = 427.1)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.943E+006  hours   (2.476E+005 days)
    Half-Life from Model Lake : 6.484E+007  hours   (2.701E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.00102         2.24         1000       
   Water     8.09            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.36            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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