Try beta.chemspider
- 3 of 4 defined stereocentres
2-Hydroxy-5-methoxy-3-{[(1S,2R,4aR)-1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl]methyl}-1,4-benzoquinone
O=C\1C(\O)=C(/C(=O)C(/OC)=C/1)C[C@@]3(C2[C@](/C(=C)CCC2)(CC[C@H]3C)C)C
InChI=1S/C22H30O4/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-19(24)16(23)11-17(26-5)20(15)25/h11,14,18,24H,1,6-10,12H2,2-5H3/t14-,18?,21+,22+/m1/s1
JJWITJNSXCXULM-WXQRLCLTSA-N
CSID:8513922, http://www.chemspider.com/Chemical-Structure.8513922.html (accessed 02:28, Jul 7, 2024)
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) = 5.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.06 (Adapted Stein & Brown method) Melting Pt (deg C): 204.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.35E-012 (Modified Grain method) Subcooled liquid VP: 6.57E-010 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): 0.1932 log Kow used: 5.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01033 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Quinone/Hydroquinone Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.039E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.22 (KowWin est) Log Kaw used: -6.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.462 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0341 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0891 (months ) Biowin4 (Primary Survey Model) : 3.0989 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3721 Biowin6 (MITI Non-Linear Model): 0.0500 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7747 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): 8.76E-008 Pa (6.57E-010 mm Hg) Log Koa (Koawin est ): 11.462 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34.2 Octanol/air (Koa) model: 0.0711 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.851 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.6802 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.356 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.150000 E-17 cm3/molecule-sec Half-Life = 0.364 Days (at 7E11 mol/cm3) Half-Life = 8.731 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 63.54 Log Koc: 1.803 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 = 3.317 (BCF = 2073) log Kow used: 5.22 (estimated) Volatilization from Water: Henry LC: 1.4E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.918E+004 hours (3299 days) Half-Life from Model Lake : 8.64E+005 hours (3.6E+004 days) Removal In Wastewater Treatment: Total removal: 83.55 percent Total biodegradation: 0.72 percent Total sludge adsorption: 82.84 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 0.0347 2.07 1000 Water 7.14 1.44e+003 1000 Soil 57.9 2.88e+003 1000 Sediment 34.9 1.3e+004 0 Persistence Time: 2.56e+003 hr
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