ChemSpider 2D Image | 2,2'-[(3-Hydroxy-2-naphthyl)methylene]bis(5,5-dimethyl-1,3-cyclohexanedione) | C27H30O5

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

  • Molecular FormulaC27H30O5
  • Average mass434.524 Da
  • Monoisotopic mass434.209320 Da
  • ChemSpider ID1069767

More details:

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

1,3-Cyclohexanedione, 2,2'-[(3-hydroxy-2-naphthalenyl)methylene]bis[5,5-dimethyl- [ACD/Index Name]
2,2'-[(3-Hydroxy-2-naphthyl)methylen]bis(5,5-dimethyl-1,3-cyclohexandion) [German] [ACD/IUPAC Name]
2,2'-[(3-Hydroxy-2-naphthyl)methylene]bis(5,5-dimethyl-1,3-cyclohexanedione) [ACD/IUPAC Name]
2,2'-[(3-Hydroxy-2-naphthyl)methylene]bis(5,5-dimethylcyclohexane-1,3-dione)
2,2'-[(3-Hydroxy-2-naphtyl)méthylène]bis(5,5-diméthyl-1,3-cyclohexanedione) [French] [ACD/IUPAC Name]
2,2'-[(3-hydroxynaphthalen-2-yl)methanediyl]bis(5,5-dimethylcyclohexane-1,3-dione)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 645.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 357.9±28.0 °C
Index of Refraction: 1.590
Molar Refractivity: 121.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 15.46
ACD/KOC (pH 5.5): 95.54
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.90
Polar Surface Area: 89 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 359.9±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-014  (Modified Grain method)
    Subcooled liquid VP: 4.24E-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):  0.4309
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  177.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.446E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -18.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3706
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7063  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7962  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2348
   Biowin6 (MITI Non-Linear Model):   0.0253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6926
 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):  5.65E-010 Pa (4.24E-012 mm Hg)
  Log Koa (Koawin est  ): 22.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E+003 
       Octanol/air (Koa) model:  2.25E+010 
   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 = 161.6415 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.794 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.101E+006
      Log Koc:  6.042 

 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 = 3.101 (BCF = 1263)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.261E+016  hours   (2.192E+015 days)
    Half-Life from Model Lake : 5.739E+017  hours   (2.391E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       1.28e-008       1.59         1000       
   Water     3               4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  12.7            3.89e+004    0          
     Persistence Time: 9.33e+003 hr

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