ChemSpider 2D Image | 3-{(E)-2-[(2,4-Dichlorophenyl)amino]vinyl}-5,5-dimethyl-2-cyclohexen-1-one | C16H17Cl2NO

3-{(E)-2-[(2,4-Dichlorophenyl)amino]vinyl}-5,5-dimethyl-2-cyclohexen-1-one

  • Molecular FormulaC16H17Cl2NO
  • Average mass310.218 Da
  • Monoisotopic mass309.068726 Da
  • ChemSpider ID4646243

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Cyclohexen-1-one, 3-[(E)-2-[(2,4-dichlorophenyl)amino]ethenyl]-5,5-dimethyl- [ACD/Index Name]
3-{(E)-2-[(2,4-Dichlorophenyl)amino]vinyl}-5,5-dimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
3-{(E)-2-[(2,4-Dichlorophényl)amino]vinyl}-5,5-diméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-{(E)-2-[(2,4-Dichlorphenyl)amino]vinyl}-5,5-dimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
241146-81-6 [RN]
3-[(E)-2-(2,4-Dichloroanilino)ethenyl]-5,5-dimethylcyclohex-2-en-1-one
3-[(E)-2-[(2,4-dichlorophenyl)amino]ethenyl]-5,5-dimethylcyclohex-2-en-1-one
3-[2-(2,4-dichloroanilino)vinyl]-5,5-dimethyl-2-cyclohexen-1-one
MFCD00140803 [MDL number]

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

ZINC03052379 [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: 419.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 207.3±28.7 °C
    Index of Refraction: 1.644
    Molar Refractivity: 86.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1160.67
    ACD/KOC (pH 5.5): 5436.47
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1160.67
    ACD/KOC (pH 7.4): 5436.48
    Polar Surface Area: 29 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 239.8±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-007  (Modified Grain method)
    Subcooled liquid VP: 9.57E-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):  0.6048
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5244 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 :   3.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.591E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -6.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1758
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7309  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7854  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0873
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8784
 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):  0.00128 Pa (9.57E-006 mm Hg)
  Log Koa (Koawin est  ): 11.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00235 
       Octanol/air (Koa) model:  0.161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0783 
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.5815 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.182 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2810
      Log Koc:  3.449 

 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 = 3.130 (BCF = 1348)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.972E+005  hours   (1.238E+004 days)
    Half-Life from Model Lake : 3.242E+006  hours   (1.351E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.00393         1.63         1000       
   Water     3.4             4.32e+003    1000       
   Soil      81.1            8.64e+003    1000       
   Sediment  15.5            3.89e+004    0          
     Persistence Time: 7.84e+003 hr

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