- 2 of 2 defined stereocentres
(6R,7R)-7-Isopropenyl-2,3-dimethoxy-6-methyl-6-vinyl-5,6,7,8-tetrahydro-1,4-naphthalenedione
CC(=C)[C@H]1CC2=C(C[C@]1(C)C=C)C(=O)C(=C(C2=O)OC)OC
InChI=1S/C18H22O4/c1-7-18(4)9-12-11(8-13(18)10(2)3)14(19)16(21-5)17(22-6)15(12)20/h7,13H,1-2,8-9H2,3-6H3/t13-,18+/m1/s1
KUMTUFPJQNENGL-ACJLOTCBSA-N
CSID:553013, http://www.chemspider.com/Chemical-Structure.553013.html (accessed 15:55, Mar 28, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.02 (Adapted Stein & Brown method) Melting Pt (deg C): 150.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-006 (Modified Grain method) Subcooled liquid VP: 2.31E-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): 0.6146 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 200.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.898E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -6.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2614 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2565 (weeks-months) Biowin4 (Primary Survey Model) : 3.1941 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2031 Biowin6 (MITI Non-Linear Model): 0.0221 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6829 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): 0.00308 Pa (2.31E-005 mm Hg) Log Koa (Koawin est ): 11.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000974 Octanol/air (Koa) model: 0.174 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.034 Mackay model : 0.0723 Octanol/air (Koa) model: 0.933 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.1679 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.878 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 94.474998 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.467 Min Fraction sorbed to airborne particulates (phi): 0.0531 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 3.165 (BCF = 1462) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 3.61E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.82E+005 hours (1.175E+004 days) Half-Life from Model Lake : 3.077E+006 hours (1.282E+005 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 0.00612 0.25 1000 Water 10.6 900 1000 Soil 64 1.8e+003 1000 Sediment 25.4 8.1e+003 0 Persistence Time: 1.58e+003 hr
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