ChemSpider 2D Image | 1-(Hydroxymethyl)-6,6-dimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione | C19H18O4

1-(Hydroxymethyl)-6,6-dimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione

  • Molecular FormulaC19H18O4
  • Average mass310.344 Da
  • Monoisotopic mass310.120514 Da
  • ChemSpider ID538297

More details:






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

1-(Hydroxymethyl)-6,6-dimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dion [German] [ACD/IUPAC Name]
1-(Hydroxymethyl)-6,6-dimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione [ACD/IUPAC Name]
1-(Hydroxyméthyl)-6,6-diméthyl-6,7,8,9-tétrahydrophénanthro[1,2-b]furane-10,11-dione [French] [ACD/IUPAC Name]
Phenanthro[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-1-(hydroxymethyl)-6,6-dimethyl- [ACD/Index Name]
1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
76843-23-7 [RN]
MFCD21333242
Phenanthrol[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-1-(hydroxymethyl)-6,6-dimethyl-
Przewaquinone A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 430.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 214.1±27.3 °C
Index of Refraction: 1.610
Molar Refractivity: 83.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 353.73
ACD/KOC (pH 5.5): 2322.45
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 353.73
ACD/KOC (pH 7.4): 2322.44
Polar Surface Area: 68 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 240.9±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-011  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  10.82
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.718E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -11.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2819
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3777  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0757
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3820
 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):  2.07E-007 Pa (1.55E-009 mm Hg)
  Log Koa (Koawin est  ): 15.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.5 
       Octanol/air (Koa) model:  610 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.2900 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.076 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.237500 E-17 cm3/molecule-sec
      Half-Life =     0.354 Days (at 7E11 mol/cm3)
      Half-Life =      8.495 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.21
      Log Koc:  1.087 

 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 = 1.810 (BCF = 64.5)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.318E+009  hours   (3.466E+008 days)
    Half-Life from Model Lake : 9.074E+010  hours   (3.781E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.000661        1.72         1000       
   Water     10.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.24            8.1e+003     0          
     Persistence Time: 1.89e+003 hr




                    

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