ChemSpider 2D Image | (7S)-7-Hydroxy-1-methyl-6-methylene-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione | C18H14O4

(7S)-7-Hydroxy-1-methyl-6-methylene-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione

  • Molecular FormulaC18H14O4
  • Average mass294.301 Da
  • Monoisotopic mass294.089203 Da
  • ChemSpider ID4476898
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(7S)-7-Hydroxy-1-methyl-6-methylen-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dion [German] [ACD/IUPAC Name]
(7S)-7-Hydroxy-1-methyl-6-methylene-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione [ACD/IUPAC Name]
(7S)-7-Hydroxy-1-méthyl-6-méthylène-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-7-hydroxy-1-methyl-6-methylene-, (7S)- [ACD/Index Name]
(7S)-7-hydroxy-1-methyl-6-methylidene-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
3-Hydroxymethylenetanshinquinone
3-β-Hydroxymethyllenetanshiquinone
83145-47-5 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 556.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 290.3±30.1 °C
Index of Refraction: 1.664
Molar Refractivity: 78.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.91
ACD/KOC (pH 5.5): 1005.97
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 109.91
ACD/KOC (pH 7.4): 1005.97
Polar Surface Area: 68 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 63.9±5.0 dyne/cm
Molar Volume: 210.8±5.0 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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-011  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  0.6928
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.011 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 :   5.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.615E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -11.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8755
   Biowin2 (Non-Linear Model)     :   0.7505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0527
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0386
 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):  2.51E-007 Pa (1.88E-009 mm Hg)
  Log Koa (Koawin est  ): 15.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12 
       Octanol/air (Koa) model:  2.17E+003 
   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 = 138.6582 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.926 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  194.4
      Log Koc:  2.289 

 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 = 2.619 (BCF = 416.4)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.781E+010  hours   (7.42E+008 days)
    Half-Life from Model Lake : 1.943E+011  hours   (8.095E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.000244        0.965        1000       
   Water     10.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  5.08            8.1e+003     0          
     Persistence Time: 1.93e+003 hr




                    

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