- 2 of 2 defined stereocentres
(4R,5S)-3,4-Dihydroxy-2-(3-methylbutanoyl)-5-(3-methyl-2-buten-1-yl)-4-(4-methyl-3-pentenoyl)-2-cyclopenten-1-one
CC(C)CC(=O)C1=C([C@]([C@@H](C1=O)CC=C(C)C)(C(=O)CC=C(C)C)O)O
InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3/t15-,21+/m1/s1
QARXXMMQVDCYGZ-VFNWGFHPSA-N
CSID:10218444, http://www.chemspider.com/Chemical-Structure.10218444.html (accessed 19:05, Dec 9, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.32 (Adapted Stein & Brown method) Melting Pt (deg C): 211.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.16E-013 (Modified Grain method) Subcooled liquid VP: 6.79E-011 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): 17.45 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0751 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.52E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.957E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -9.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.002 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5703 Biowin2 (Non-Linear Model) : 0.0163 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2786 (weeks-months) Biowin4 (Primary Survey Model) : 3.2341 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3406 Biowin6 (MITI Non-Linear Model): 0.0572 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2140 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): 9.05E-009 Pa (6.79E-011 mm Hg) Log Koa (Koawin est ): 13.002 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 331 Octanol/air (Koa) model: 2.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 281.2962 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.377 Min Ozone Reaction: OVERALL Ozone Rate Constant = 86.175003 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.150 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.84 Log Koc: 1.429 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 = 1.991 (BCF = 97.97) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 7.52E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.482E+008 hours (6.176E+006 days) Half-Life from Model Lake : 1.617E+009 hours (6.738E+007 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 0.0105 0.236 1000 Water 18 900 1000 Soil 80.7 1.8e+003 1000 Sediment 1.27 8.1e+003 0 Persistence Time: 1.07e+003 hr
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