ChemSpider 2D Image | 2-[4-(4-Chlorophenyl)cyclohexylidene]-3,4-dihydroxy-1(2H)-naphthalenone | C22H19ClO3


  • Molecular FormulaC22H19ClO3
  • Average mass366.837 Da
  • Monoisotopic mass366.102264 Da
  • ChemSpider ID20118971
  • Double-bond stereo - Double-bond stereo

More details:

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

1(2H)-Naphthalenone, 2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxy- [ACD/Index Name]
2-[4-(4-Chlorophényl)cyclohexylidène]-3,4-dihydroxy-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
2-[4-(4-Chlorophenyl)cyclohexylidene]-3,4-dihydroxy-1(2H)-naphthalenone [ACD/IUPAC Name]
2-[4-(4-Chlorphenyl)cyclohexyliden]-3,4-dihydroxy-1(2H)-naphthalinon [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 539.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 279.9±30.1 °C
Index of Refraction: 1.696
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3248.51
ACD/KOC (pH 5.5): 11356.49
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3219.87
ACD/KOC (pH 7.4): 11256.37
Polar Surface Area: 58 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 68.3±3.0 dyne/cm
Molar Volume: 261.5±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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-015  (Modified Grain method)
    Subcooled liquid VP: 1.23E-012 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):  0.01858
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.642E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -9.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7694
   Biowin2 (Non-Linear Model)     :   0.1351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2019
   Biowin6 (MITI Non-Linear Model):   0.0365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0174
 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):  1.64E-010 Pa (1.23E-012 mm Hg)
  Log Koa (Koawin est  ): 15.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+004 
       Octanol/air (Koa) model:  796 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.1604 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.957 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.670013 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.018 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1034
      Log Koc:  3.015 

 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 = 3.347 (BCF = 2226)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.635E+007  hours   (2.765E+006 days)
    Half-Life from Model Lake : 7.239E+008  hours   (3.016E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.41  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       0.00113         0.0647       1000       
   Water     2.97            900          1000       
   Soil      31.6            1.8e+003     1000       
   Sediment  65.4            8.1e+003     0          
     Persistence Time: 2.74e+003 hr


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