ChemSpider 2D Image | 3-[4-(4-Chlorophenyl)cyclohexyl]-4-hydroxy-1,2-naphthalenedione | C22H19ClO3

3-[4-(4-Chlorophenyl)cyclohexyl]-4-hydroxy-1,2-naphthalenedione

  • Molecular FormulaC22H19ClO3
  • Average mass366.837 Da
  • Monoisotopic mass366.102264 Da
  • ChemSpider ID67544

More details:






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

1,2-Naphthalenedione, 3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy- [ACD/Index Name]
3-(4-(4-chlorophenyl)cyclohexyl)-4-hydroxy-naphthalene-1,2-dione
3-[4-(4-Chlorophényl)cyclohexyl]-4-hydroxy-1,2-naphtalènedione [French] [ACD/IUPAC Name]
3-[4-(4-Chlorophenyl)cyclohexyl]-4-hydroxy-1,2-naphthalenedione [ACD/IUPAC Name]
3-[4-(4-Chlorphenyl)cyclohexyl]-4-hydroxy-1,2-naphthalindion [German] [ACD/IUPAC Name]
95233-18-4 [RN]
1,4-Naphthalenedione, 2-(4-(4-chlorophenyl)cyclohexyl)-3-hydroxy-
2-(4-(4-Chlorophenyl)cyclohexyl)-3-hydroxy-1,4-naphthoquinone
3-(4-(4-chlorophenyl)cyclohexyl)-4-hydroxynaphthalene-1,2-dione
3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxynaphthalene-1,2-dione
More...

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

AIDS007347 [DBID]
AIDS-007347 [DBID]
AIDS082336 [DBID]
AIDS-082336 [DBID]
AIDS105154 [DBID]
AIDS-105154 [DBID]
D00236 [DBID]
DivK1c_006782 [DBID]
KBio1_001726 [DBID]
KBio2_002223 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 542.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 281.7±30.1 °C
Index of Refraction: 1.653
Molar Refractivity: 99.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 271.76
ACD/KOC (pH 5.5): 973.67
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 4.69
ACD/KOC (pH 7.4): 16.80
Polar Surface Area: 54 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 271.8±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-013  (Modified Grain method)
    Subcooled liquid VP: 2.15E-011 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):  0.0196
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.620E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -11.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6039
   Biowin2 (Non-Linear Model)     :   0.0744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2670  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2140  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0646
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7188
 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):  2.87E-009 Pa (2.15E-011 mm Hg)
  Log Koa (Koawin est  ): 17.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+003 
       Octanol/air (Koa) model:  6.05E+004 
   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 =  53.4839 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.400 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  2408
      Log Koc:  3.382 

 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 = 4.167 (BCF = 1.468e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.417E+009  hours   (2.257E+008 days)
    Half-Life from Model Lake :  5.91E+010  hours   (2.462E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.0154          1.42         1000       
   Water     2.83            900          1000       
   Soil      36.6            1.8e+003     1000       
   Sediment  60.5            8.1e+003     0          
     Persistence Time: 3.02e+003 hr




                    

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