ChemSpider 2D Image | (10aS)-10a-Hydroxy-2-isopropyl-6,10,10-trimethyl-8,9,10,10a-tetrahydrocyclohepta[de]naphthalen-1(7H)-one | C20H26O2

(10aS)-10a-Hydroxy-2-isopropyl-6,10,10-trimethyl-8,9,10,10a-tetrahydrocyclohepta[de]naphthalen-1(7H)-one

  • Molecular FormulaC20H26O2
  • Average mass298.419 Da
  • Monoisotopic mass298.193268 Da
  • ChemSpider ID357637

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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Natural Product Updates

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

(10aS)-10a-Hydroxy-2-isopropyl-6,10,10-triméthyl-8,9,10,10a-tétrahydrocyclohepta[de]naphtalén-1(7H)-one [French] [ACD/IUPAC Name]
(10aS)-10a-Hydroxy-2-isopropyl-6,10,10-trimethyl-8,9,10,10a-tetrahydrocyclohepta[de]naphthalen-1(7H)-one [ACD/IUPAC Name]
(10aS)-10a-Hydroxy-2-isopropyl-6,10,10-trimethyl-8,9,10,10a-tetrahydrocyclohepta[de]naphthalin-1(7H)-on [German] [ACD/IUPAC Name]
Cyclohepta[de]naphthalen-1(7H)-one, 8,9,10,10a-tetrahydro-10a-hydroxy-6,10,10-trimethyl-2-(1-methylethyl)-, (10aS)- [ACD/Index Name]
(1S)-1-hydroxy-8,13,13-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
143246-41-7 [RN]
microstegiol

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

NSC719245 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 433.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 184.8±21.3 °C
    Index of Refraction: 1.567
    Molar Refractivity: 88.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 4.87
    ACD/BCF (pH 5.5): 2943.26
    ACD/KOC (pH 5.5): 10582.36
    ACD/LogD (pH 7.4): 4.87
    ACD/BCF (pH 7.4): 2943.21
    ACD/KOC (pH 7.4): 10582.18
    Polar Surface Area: 37 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 272.0±3.0 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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-009  (Modified Grain method)
    Subcooled liquid VP: 1.48E-007 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):  0.4854
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.007E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -4.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3538
   Biowin2 (Non-Linear Model)     :   0.0184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9433  (months      )
   Biowin4 (Primary Survey Model) :   2.9510  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0761
   Biowin6 (MITI Non-Linear Model):   0.0278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7064
 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):  1.97E-005 Pa (1.48E-007 mm Hg)
  Log Koa (Koawin est  ): 10.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.152 
       Octanol/air (Koa) model:  0.00845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.846 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.403 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.9152 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.311 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.885 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1901
      Log Koc:  3.279 

 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 = 3.738 (BCF = 5471)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2475  hours   (103.1 days)
    Half-Life from Model Lake : 2.714E+004  hours   (1131 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.0152          1.14         1000       
   Water     3.95            1.44e+003    1000       
   Soil      42.1            2.88e+003    1000       
   Sediment  53.9            1.3e+004     0          
     Persistence Time: 3.41e+003 hr

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