ChemSpider 2D Image | (6S,7R)-6,7-Dihydroxy-1,6-dimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione | C18H16O5

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

  • Molecular FormulaC18H16O5
  • Average mass312.317 Da
  • Monoisotopic mass312.099762 Da
  • ChemSpider ID8646158
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6S,7R)-6,7-Dihydroxy-1,6-dimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dion [German] [ACD/IUPAC Name]
(6S,7R)-6,7-Dihydroxy-1,6-dimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione [ACD/IUPAC Name]
(6S,7R)-6,7-Dihydroxy-1,6-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-6,7-dihydroxy-1,6-dimethyl-, (6S,7R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 561.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 293.4±30.1 °C
Index of Refraction: 1.661
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 25.04
ACD/KOC (pH 5.5): 348.91
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 25.04
ACD/KOC (pH 7.4): 348.91
Polar Surface Area: 88 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 217.4±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-013  (Modified Grain method)
    Subcooled liquid VP: 8.87E-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):  1.431
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.757E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -12.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6830
   Biowin2 (Non-Linear Model)     :   0.2937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3071  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2361  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0547
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3054
 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):  1.18E-008 Pa (8.87E-011 mm Hg)
  Log Koa (Koawin est  ): 15.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  254 
       Octanol/air (Koa) model:  2E+003 
   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 = 113.2910 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.133 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    :  10
      Log Koc:  1.000 

 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 = 1.781 (BCF = 60.35)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.074E+011  hours   (8.64E+009 days)
    Half-Life from Model Lake : 2.262E+012  hours   (9.425E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.000517        2.27         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.458           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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