ChemSpider 2D Image | Uncinatone | C20H22O4

Uncinatone

  • Molecular FormulaC20H22O4
  • Average mass326.386 Da
  • Monoisotopic mass326.151794 Da
  • ChemSpider ID390969
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(9S,11bS)-7,11-Dihydroxy-3,4,9,11b-tetramethyl-1,8,9,11b-tetrahydrophenanthro[3,2-b]furan-6(2H)-on [German] [ACD/IUPAC Name]
(9S,11bS)-7,11-Dihydroxy-3,4,9,11b-tetramethyl-1,8,9,11b-tetrahydrophenanthro[3,2-b]furan-6(2H)-one [ACD/IUPAC Name]
(9S,11bS)-7,11-Dihydroxy-3,4,9,11b-tétraméthyl-1,8,9,11b-tétrahydrophénanthro[3,2-b]furan-6(2H)-one [French] [ACD/IUPAC Name]
Phenanthro[3,2-b]furan-6(2H)-one, 1,8,9,11b-tetrahydro-7,11-dihydroxy-3,4,9,11b-tetramethyl-, (9S,11bS)- [ACD/Index Name]
Uncinatone
[99624-92-7]
1770782-39-2 [RN]
99624-92-7 [RN]
MFCD26131261
Unicinatone

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

C09976 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 565.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 205.6±23.6 °C
Index of Refraction: 1.648
Molar Refractivity: 89.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1608.24
ACD/KOC (pH 5.5): 6862.12
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1390.87
ACD/KOC (pH 7.4): 5934.64
Polar Surface Area: 67 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 245.8±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-013  (Modified Grain method)
    Subcooled liquid VP: 6.79E-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):  18.69
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.469 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.613E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -8.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3852
   Biowin2 (Non-Linear Model)     :   0.0067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5545  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3297
   Biowin6 (MITI Non-Linear Model):   0.0441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5942
 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):  9.05E-009 Pa (6.79E-011 mm Hg)
  Log Koa (Koawin est  ): 11.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  331 
       Octanol/air (Koa) model:  0.0326 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.723 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 469.8032 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.392 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   248.946243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      6.629 Min
   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 = 1.700 (BCF = 50.14)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.353E+006  hours   (1.814E+005 days)
    Half-Life from Model Lake : 4.749E+007  hours   (1.979E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.00426         0.0919       1000       
   Water     19.1            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.57            8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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