ChemSpider 2D Image | 2,2'-(2-Furylmethylene)bis(3-hydroxy-5,5-dimethyl-2-cyclohexen-1-one) | C21H26O5

2,2'-(2-Furylmethylene)bis(3-hydroxy-5,5-dimethyl-2-cyclohexen-1-one)

  • Molecular FormulaC21H26O5
  • Average mass358.428 Da
  • Monoisotopic mass358.178009 Da
  • ChemSpider ID3197412

More details:

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

2,2'-(2-Furylmethylen)bis(3-hydroxy-5,5-dimethyl-2-cyclohexen-1-on) [German] [ACD/IUPAC Name]
2,2'-(2-Furylmethylene)bis(3-hydroxy-5,5-dimethyl-2-cyclohexen-1-one) [ACD/IUPAC Name]
2,2'-(2-Furylméthylène)bis(3-hydroxy-5,5-diméthyl-2-cyclohexén-1-one) [French] [ACD/IUPAC Name]
2,2'-(2-Furylmethylene)bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)
2-Cyclohexen-1-one, 2,2'-(2-furanylmethylene)bis[3-hydroxy-5,5-dimethyl- [ACD/Index Name]
17309-90-9 [RN]
2,2'-(furan-2-ylmethanediyl)bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)
2-[(furan-2-yl)(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
2-[furan-2-yl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 490.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 250.6±28.7 °C
    Index of Refraction: 1.578
    Molar Refractivity: 96.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 4.01
    ACD/KOC (pH 5.5): 32.88
    ACD/LogD (pH 7.4): -1.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 88 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 289.7±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.23E-014  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  1.943
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12402 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 :   4.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.998E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -10.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5948
   Biowin2 (Non-Linear Model)     :   0.0261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1830  (months      )
   Biowin4 (Primary Survey Model) :   3.1696  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4342
   Biowin6 (MITI Non-Linear Model):   0.1542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5166
 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):  1.47E-009 Pa (1.1E-011 mm Hg)
  Log Koa (Koawin est  ): 14.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+003 
       Octanol/air (Koa) model:  163 
   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 = 300.9949 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.586 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 Hrs
   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    :  19.78
      Log Koc:  1.296 

 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 = 2.413 (BCF = 258.7)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.744E+009  hours   (1.143E+008 days)
    Half-Life from Model Lake : 2.993E+010  hours   (1.247E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.0134          0.516        1000       
   Water     12.9            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  4.27            1.3e+004     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement