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Search term: MF = 'C_{20}H_{28}O_{3}'

ChemSpider 2D Image | (10beta)-10,18-Epoxyros-15-ene-7,18-dione | C20H28O3

(10β)-10,18-Epoxyros-15-ene-7,18-dione

  • Molecular FormulaC20H28O3
  • Average mass316.435 Da
  • Monoisotopic mass316.203857 Da
  • ChemSpider ID9898025
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(10β)-10,18-Epoxyros-15-en-7,18-dion [German] [ACD/IUPAC Name]
(10β)-10,18-Epoxyros-15-ene-7,18-dione [ACD/IUPAC Name]
(10β)-10,18-Époxyros-15-ène-7,18-dione [French] [ACD/IUPAC Name]
9H-4a,1-(Epoxymethano)phenanthrene-9,12-dione, 7-ethenyldodecahydro-1,4b,7-trimethyl-, (1S,4aR,4bR,7R,8aR,10aS)- [ACD/Index Name]
508-71-4 [RN]
rosenonolactone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 449.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 196.2±28.8 °C
Index of Refraction: 1.541
Molar Refractivity: 88.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 198.73
ACD/KOC (pH 5.5): 1537.13
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 198.73
ACD/KOC (pH 7.4): 1537.13
Polar Surface Area: 43 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 280.5±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-007  (Modified Grain method)
    Subcooled liquid VP: 3.36E-006 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):  5.894
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.830E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -5.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0422
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7691  (months      )
   Biowin4 (Primary Survey Model) :   2.9842  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6854
   Biowin6 (MITI Non-Linear Model):   0.4518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9414
 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):  0.000448 Pa (3.36E-006 mm Hg)
  Log Koa (Koawin est  ): 8.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0067 
       Octanol/air (Koa) model:  0.000152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.195 
       Mackay model           :  0.349 
       Octanol/air (Koa) model:  0.012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7362 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.634 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5758
      Log Koc:  3.760 

 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 = 2.205 (BCF = 160.4)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4472  hours   (186.3 days)
    Half-Life from Model Lake : 4.893E+004  hours   (2039 days)

 Removal In Wastewater Treatment:
    Total removal:              20.78  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.118           5.1          1000       
   Water     13.2            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  2.23            1.3e+004     0          
     Persistence Time: 1.75e+003 hr




                    

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