ChemSpider 2D Image | (7aS,9R)-4,5,6,7a-Tetrahydroxy-1,8,8,9-tetramethyl-8,9-dihydro-3H-phenaleno[1,2-b]furan-3,7(7aH)-dione | C19H18O7

(7aS,9R)-4,5,6,7a-Tetrahydroxy-1,8,8,9-tetramethyl-8,9-dihydro-3H-phenaleno[1,2-b]furan-3,7(7aH)-dione

  • Molecular FormulaC19H18O7
  • Average mass358.342 Da
  • Monoisotopic mass358.105255 Da
  • ChemSpider ID145389
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(7aS,9R)-4,5,6,7a-Tetrahydroxy-1,8,8,9-tetramethyl-8,9-dihydro-3H-phenaleno[1,2-b]furan-3,7(7aH)-dion [German] [ACD/IUPAC Name]
(7aS,9R)-4,5,6,7a-Tetrahydroxy-1,8,8,9-tetramethyl-8,9-dihydro-3H-phenaleno[1,2-b]furan-3,7(7aH)-dione [ACD/IUPAC Name]
(7aS,9R)-4,5,6,7a-Tétrahydroxy-1,8,8,9-tétraméthyl-8,9-dihydro-3H-phénaléno[1,2-b]furane-3,7(7aH)-dione [French] [ACD/IUPAC Name]
3H-Phenaleno(1,2-b)furan-3,7(7aH)-dione, 8,9-dihydro-4,5,6,7a-tetrahydroxy-1,8,8,9-tetramethyl-, (7aS-cis)-
3H-Phenaleno[1,2-b]furan-3,7(7aH)-dione, 8,9-dihydro-4,5,6,7a-tetrahydroxy-1,8,8,9-tetramethyl-, (7aS,9R)- [ACD/Index Name]
11023-93-1 [RN]
Norherquienone

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

Density: 1.6±0.1 g/cm3
Boiling Point: 708.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.8±3.0 kJ/mol
Flash Point: 260.7±26.4 °C
Index of Refraction: 1.726
Molar Refractivity: 88.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 91.36
ACD/KOC (pH 5.5): 507.69
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.06
Polar Surface Area: 124 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 89.0±5.0 dyne/cm
Molar Volume: 221.5±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-014  (Modified Grain method)
    Subcooled liquid VP: 4.97E-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):  156.8
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3023e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.818E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -14.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2228
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0985  (months      )
   Biowin4 (Primary Survey Model) :   3.0887  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2312
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9836
 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):  6.63E-010 Pa (4.97E-012 mm Hg)
  Log Koa (Koawin est  ): 17.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53E+003 
       Octanol/air (Koa) model:  1.06E+005 
   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 = 340.1886 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.638 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   315.900024 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Min
   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    :  50.37
      Log Koc:  1.702 

 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 = 0.837 (BCF = 6.869)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.586E+013  hours   (6.607E+011 days)
    Half-Life from Model Lake :  1.73E+014  hours   (7.207E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       9.46e-005       0.0781       1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.327           1.3e+004     0          
     Persistence Time: 2.64e+003 hr




                    

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