ChemSpider 2D Image | atomarianone A | C27H36O3

atomarianone A

  • Molecular FormulaC27H36O3
  • Average mass408.573 Da
  • Monoisotopic mass408.266449 Da
  • ChemSpider ID9878937
  • defined stereocentres - 6 of 6 defined stereocentres


More details:



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(4aR,4bR,6aR,11aR,11bR,13aR)-1,1,4a,6a,9,11b-Hexamethyl-4,4a,4b,5,6,6a,11,11a,11b,12,13,13a-dodecahydro-1H-indeno[2,1-a]phenanthren-2,7,10(3H)-trion [German] [ACD/IUPAC Name]
(4aR,4bR,6aR,11aR,11bR,13aR)-1,1,4a,6a,9,11b-Hexamethyl-4,4a,4b,5,6,6a,11,11a,11b,12,13,13a-dodecahydro-1H-indeno[2,1-a]phenanthrene-2,7,10(3H)-trione [ACD/IUPAC Name]
(4aR,4bR,6aR,11aR,11bR,13aR)-1,1,4a,6a,9,11b-Hexaméthyl-4,4a,4b,5,6,6a,11,11a,11b,12,13,13a-dodécahydro-1H-indéno[2,1-a]phénanthrène-2,7,10(3H)-trione [French] [ACD/IUPAC Name]
1H-Indeno[2,1-a]phenanthrene-2,7,10(3H)-trione, 4,4a,4b,5,6,6a,11,11a,11b,12,13,13a-dodecahydro-1,1,4a,6a,9,11b-hexamethyl-, (4aR,4bR,6aR,11aR,11bR,13aR)- [ACD/Index Name]
atomarianone A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 508.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 213.7±25.3 °C
Index of Refraction: 1.565
Molar Refractivity: 116.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17598.89
ACD/KOC (pH 5.5): 38063.21
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17598.89
ACD/KOC (pH 7.4): 38063.21
Polar Surface Area: 51 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 357.3±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) =  6.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.29E-010  (Modified Grain method)
    Subcooled liquid VP: 9.05E-008 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):  0.003607
       log Kow used: 6.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034754 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.385E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.88  (KowWin est)
  Log Kaw used:  -9.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1622
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3803  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5778  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3044
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9492
 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):  1.21E-005 Pa (9.05E-008 mm Hg)
  Log Koa (Koawin est  ): 16.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  4.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9155 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.337 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.185E+005
      Log Koc:  5.503 

 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 = 4.598 (BCF = 3.961e+004)
       log Kow used: 6.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.066E+008  hours   (4.442E+006 days)
    Half-Life from Model Lake : 1.163E+009  hours   (4.846E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.00015         3.37         1000       
   Water     0.683           4.32e+003    1000       
   Soil      53.7            8.64e+003    1000       
   Sediment  45.6            3.89e+004    0          
     Persistence Time: 1.46e+004 hr




                    

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