ChemSpider 2D Image | marinone | C25H27BrO5

marinone

  • Molecular FormulaC25H27BrO5
  • Average mass487.383 Da
  • Monoisotopic mass486.104187 Da
  • ChemSpider ID8633563

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4aR,5S,12bS)-11-Brom-8,10-dihydroxy-2,5-dimethyl-5-(4-methyl-3-penten-1-yl)-3,4a,5,12b-tetrahydro-4H-dibenzo[c,g]chromen-7,12-dion [German] [ACD/IUPAC Name]
(4aR,5S,12bS)-11-Bromo-8,10-dihydroxy-2,5-dimethyl-5-(4-methyl-3-penten-1-yl)-3,4a,5,12b-tetrahydro-4H-dibenzo[c,g]chromene-7,12-dione [ACD/IUPAC Name]
(4aR,5S,12bS)-11-Bromo-8,10-dihydroxy-2,5-diméthyl-5-(4-méthyl-3-pentén-1-yl)-3,4a,5,12b-tétrahydro-4H-dibenzo[c,g]chromène-7,12-dione [French] [ACD/IUPAC Name]
4H-Benzo[d]naphtho[2,3-b]pyran-7,12-dione, 11-bromo-3,4a,5,12b-tetrahydro-8,10-dihydroxy-2,5-dimethyl-5-(4-methyl-3-penten-1-yl)-, (4aR,5S,12bS)- [ACD/Index Name]
marinone

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 618.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 327.8±31.5 °C
Index of Refraction: 1.646
Molar Refractivity: 120.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.17
ACD/LogD (pH 5.5): 6.86
ACD/BCF (pH 5.5): 74366.60
ACD/KOC (pH 5.5): 79098.99
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 491.17
ACD/KOC (pH 7.4): 522.42
Polar Surface Area: 84 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 330.8±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.89E-018  (Modified Grain method)
    Subcooled liquid VP: 5.07E-015 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):  0.002911
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.179E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -11.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2692
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2052  (months      )
   Biowin4 (Primary Survey Model) :   3.2312  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1691
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5626
 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):  6.76E-013 Pa (5.07E-015 mm Hg)
  Log Koa (Koawin est  ): 17.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.44E+006 
       Octanol/air (Koa) model:  1.1E+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 = 316.2437 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.352 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   155.785797 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.593 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    :  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 = 4.233 (BCF = 1.712e+004)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.233E+009  hours   (3.847E+008 days)
    Half-Life from Model Lake : 1.007E+011  hours   (4.197E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       0.00163         0.145        1000       
   Water     2.09            1.44e+003    1000       
   Soil      32.8            2.88e+003    1000       
   Sediment  65.1            1.3e+004     0          
     Persistence Time: 4.24e+003 hr

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