ChemSpider 2D Image | 3-[(3,4-Dichlorobenzyl)amino]-5-(4-methoxyphenyl)-2-cyclohexen-1-one | C20H19Cl2NO2

3-[(3,4-Dichlorobenzyl)amino]-5-(4-methoxyphenyl)-2-cyclohexen-1-one

  • Molecular FormulaC20H19Cl2NO2
  • Average mass376.276 Da
  • Monoisotopic mass375.079285 Da
  • ChemSpider ID2939258

More details:

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

2-Cyclohexen-1-one, 3-[[(3,4-dichlorophenyl)methyl]amino]-5-(4-methoxyphenyl)- [ACD/Index Name]
3-[(3,4-Dichlorbenzyl)amino]-5-(4-methoxyphenyl)-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-[(3,4-Dichlorobenzyl)amino]-5-(4-methoxyphenyl)-2-cyclohexen-1-one [ACD/IUPAC Name]
3-[(3,4-Dichlorobenzyl)amino]-5-(4-méthoxyphényl)-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-[(3,4-dichlorobenzyl)amino]-5-(4-methoxyphenyl)cyclohex-2-en-1-one
3-(3,4-Dichloro-benzylamino)-5-(4-methoxy-phenyl)-cyclohex-2-enone
3-[(3,4-dichlorophenyl)methylamino]-5-(4-methoxyphenyl)cyclohex-2-en-1-one
332861-62-8 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 531.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.3±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 101.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2408.76
    ACD/KOC (pH 5.5): 9143.31
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2431.63
    ACD/KOC (pH 7.4): 9230.10
    Polar Surface Area: 38 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 52.8±5.0 dyne/cm
    Molar Volume: 288.1±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-009  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  2.524
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.668E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -10.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5508
   Biowin2 (Non-Linear Model)     :   0.0530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8234  (months      )
   Biowin4 (Primary Survey Model) :   3.0038  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0106
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1549
 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):  1.75E-005 Pa (1.31E-007 mm Hg)
  Log Koa (Koawin est  ): 14.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.861 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.6309 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.814 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): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.75E+004
      Log Koc:  4.889 

 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 = 3.121 (BCF = 1322)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.732E+008  hours   (1.972E+007 days)
    Half-Life from Model Lake : 5.162E+009  hours   (2.151E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       9.4e-005        1.53         1000       
   Water     6.32            1.44e+003    1000       
   Soil      76              2.88e+003    1000       
   Sediment  17.7            1.3e+004     0          
     Persistence Time: 3.45e+003 hr

    Click to predict properties on the Chemicalize site


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