ChemSpider 2D Image | dolabellatrienone | C20H30O

dolabellatrienone

  • Molecular FormulaC20H30O
  • Average mass286.452 Da
  • Monoisotopic mass286.229675 Da
  • ChemSpider ID8644671

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aS,6E,10E,12aR)-3-Isopropyliden-6,10,12a-trimethyl-3,3a,4,5,8,9,12,12a-octahydrocyclopenta[11]annulen-2(1H)-on [German] [ACD/IUPAC Name]
(3aS,6E,10E,12aR)-3-Isopropylidene-6,10,12a-trimethyl-3,3a,4,5,8,9,12,12a-octahydrocyclopenta[11]annulen-2(1H)-one [ACD/IUPAC Name]
(3aS,6E,10E,12aR)-3-Isopropylidène-6,10,12a-triméthyl-3,3a,4,5,8,9,12,12a-octahydrocyclopenta[11]annulén-2(1H)-one [French] [ACD/IUPAC Name]
2(1H)-Cyclopentacycloundecenone, 3,3a,4,7,8,11,12,12a-octahydro-3a,6,10-trimethyl-1-(1-methylethylidene)-, (3aR,5E,9E,12aS)- [ACD/Index Name]
dolabellatrienone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL511008/

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

Density: 0.9±0.1 g/cm3
Boiling Point: 396.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 190.5±18.7 °C
Index of Refraction: 1.498
Molar Refractivity: 89.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 20864.13
ACD/KOC (pH 5.5): 42994.49
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 20864.13
ACD/KOC (pH 7.4): 42994.49
Polar Surface Area: 17 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 305.1±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) =  7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-006  (Modified Grain method)
    Subcooled liquid VP: 8.29E-005 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):  0.009833
       log Kow used: 7.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.085462 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.258E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.23  (KowWin est)
  Log Kaw used:  -1.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4341
   Biowin2 (Non-Linear Model)     :   0.0379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1905
   Biowin6 (MITI Non-Linear Model):   0.0445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1156
 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):  0.0111 Pa (8.29E-005 mm Hg)
  Log Koa (Koawin est  ): 8.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000271 
       Octanol/air (Koa) model:  0.000122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00971 
       Mackay model           :  0.0213 
       Octanol/air (Koa) model:  0.00964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.9494 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.314 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   134.059372 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.310 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.014E+004
      Log Koc:  4.604 

 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 = 4.494 (BCF = 3.119e+004)
       log Kow used: 7.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.000838 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.91  hours
    Half-Life from Model Lake :      173.7  hours   (7.236 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00277         0.167        1000       
   Water     2.04            900          1000       
   Soil      29.1            1.8e+003     1000       
   Sediment  68.9            8.1e+003     0          
     Persistence Time: 2.98e+003 hr

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