ChemSpider 2D Image | rosmaquinone | C20H24O5

rosmaquinone

  • Molecular FormulaC20H24O5
  • Average mass344.402 Da
  • Monoisotopic mass344.162384 Da
  • ChemSpider ID10347061

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(6β,7α)-7-Hydroxy-6,20-epoxyabieta-8,13-dien-11,12,20-trion [German] [ACD/IUPAC Name]
(6β,7α)-7-Hydroxy-6,20-epoxyabieta-8,13-diene-11,12,20-trione [ACD/IUPAC Name]
(6β,7α)-7-Hydroxy-6,20-époxyabiéta-8,13-diène-11,12,20-trione [French] [ACD/IUPAC Name]
2H-10,4a-(Epoxymethano)phenanthrene-5,6,12-trione, 1,3,4,9,10,10a-hexahydro-9-hydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR,9S,10S,10aS)- [ACD/Index Name]
rosmaquinone
(1R,8S,9S,10S)-8-hydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione

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

Density: 1.3±0.1 g/cm3
Boiling Point: 575.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.9±6.0 kJ/mol
Flash Point: 207.0±23.6 °C
Index of Refraction: 1.585
Molar Refractivity: 89.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.70
ACD/KOC (pH 5.5): 214.68
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.70
ACD/KOC (pH 7.4): 214.68
Polar Surface Area: 81 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 266.1±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-012  (Modified Grain method)
    Subcooled liquid VP: 2.13E-010 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):  84.37
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0886 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.187E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -12.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5486
   Biowin2 (Non-Linear Model)     :   0.4673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3813
   Biowin6 (MITI Non-Linear Model):   0.0551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3271
 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):  2.84E-008 Pa (2.13E-010 mm Hg)
  Log Koa (Koawin est  ): 15.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  106 
       Octanol/air (Koa) model:  393 
   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 =  55.5684 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.310 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 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    :  37.73
      Log Koc:  1.577 

 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 = 1.473 (BCF = 29.69)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.076E+011  hours   (4.482E+009 days)
    Half-Life from Model Lake : 1.174E+012  hours   (4.89E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.000452        0.685        1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.212           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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