ChemSpider 2D Image | 2,2'-[(3-Chlorophenyl)methylene]bis(5,5-dimethyl-1,3-cyclohexanedione) | C23H27ClO4

2,2'-[(3-Chlorophenyl)methylene]bis(5,5-dimethyl-1,3-cyclohexanedione)

  • Molecular FormulaC23H27ClO4
  • Average mass402.911 Da
  • Monoisotopic mass402.159790 Da
  • ChemSpider ID1265068

More details:

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

1,3-Cyclohexanedione, 2,2'-[(3-chlorophenyl)methylene]bis[5,5-dimethyl- [ACD/Index Name]
2,2'-[(3-Chlorophenyl)methylene]bis(5,5-dimethyl-1,3-cyclohexanedione) [ACD/IUPAC Name]
2,2'-[(3-Chlorophényl)méthylène]bis(5,5-diméthyl-1,3-cyclohexanedione) [French] [ACD/IUPAC Name]
2,2'-[(3-Chlorphenyl)methylen]bis(5,5-dimethyl-1,3-cyclohexandion) [German] [ACD/IUPAC Name]
2-[(3-chlorophenyl)(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
2,2'-(3''-chlorophenyl)methylene-bis(5,5-dimethylcyclohexane-1,3-dione)
2,2'-[(3-chlorophenyl)methylene]bis(5,5-dimethylcyclohexane-1,3-dione)
2-[(3-CHLOROPHENYL)-(4,4-DIMETHYL-2,6-DIOXOCYCLOHEXYL)METHYL]-5,5-DIMETHYLCYCLOHEXANE-1,3-DIONE
33742-93-7 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 553.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 229.7±30.7 °C
Index of Refraction: 1.541
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 28.42
ACD/KOC (pH 5.5): 173.48
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.86
Polar Surface Area: 68 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 339.3±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.84E-011  (Modified Grain method)
    Subcooled liquid VP: 9.74E-009 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):  0.1975
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.259 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.105E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -13.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0874
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5132  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6368  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2544
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9847
 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):  1.3E-006 Pa (9.74E-009 mm Hg)
  Log Koa (Koawin est  ): 18.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31 
       Octanol/air (Koa) model:  2.76E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5616 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.711E+004
      Log Koc:  4.987 

 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 = 3.062 (BCF = 1153)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.954E+011  hours   (2.898E+010 days)
    Half-Life from Model Lake : 7.586E+012  hours   (3.161E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       3.34e-007       6.49         1000       
   Water     3.08            4.32e+003    1000       
   Soil      85.2            8.64e+003    1000       
   Sediment  11.7            3.89e+004    0          
     Persistence Time: 9.21e+003 hr

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