- Double-bond stereo
- 4 of 4 defined stereocentres
(3aR,6Z,9R,10aS,11aS)-3,3,6,9,11a-Pentamethyl-2,3,3a,10,10a,11a-hexahydro-1H-dicyclopenta[a,d][9]annulene-1,5,11(4H,9H)-trione
C[C@@H]1C[C@H]2C(=C1)/C=C(\C(=O)C[C@H]3[C@](C2=O)(C(=O)CC3(C)C)C)/C
InChI=1S/C20H26O3/c1-11-6-13-8-12(2)15(21)9-16-19(3,4)10-17(22)20(16,5)18(23)14(13)7-11/h6,8,11,14,16H,7,9-10H2,1-5H3/b12-8-/t11-,14-,16+,20-/m0/s1
TYBGBKQPLBAYQG-CJIMKZOCSA-N
CSID:4444733, http://www.chemspider.com/Chemical-Structure.4444733.html (accessed 13:03, Oct 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.00 (Adapted Stein & Brown method) Melting Pt (deg C): 177.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-007 (Modified Grain method) Subcooled liquid VP: 4.64E-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): 1.238 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.889 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 : 3.58E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.044E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -8.835 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2505 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0126 (months ) Biowin4 (Primary Survey Model) : 3.0206 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3761 Biowin6 (MITI Non-Linear Model): 0.0585 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7946 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): 0.000619 Pa (4.64E-006 mm Hg) Log Koa (Koawin est ): 13.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00485 Octanol/air (Koa) model: 6.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.149 Mackay model : 0.28 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 265.3495 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.023 Min Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min Fraction sorbed to airborne particulates (phi): 0.214 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5596 Log Koc: 3.748 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 = 2.827 (BCF = 671.3) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 3.58E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.9E+007 hours (1.208E+006 days) Half-Life from Model Lake : 3.164E+008 hours (1.318E+007 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.000179 0.11 1000 Water 7.75 1.44e+003 1000 Soil 83.1 2.88e+003 1000 Sediment 9.2 1.3e+004 0 Persistence Time: 3.01e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight