Try beta.chemspider
- 1 of 1 defined stereocentres
2,5-Dihydroxy-3-methyl-6-[(1S)-1,2,2-trimethylcyclopentyl]-1,4-benzoquinone
CC1=C(C(=O)C(=C(C1=O)O)[C@]2(CCCC2(C)C)C)O
InChI=1S/C15H20O4/c1-8-10(16)12(18)9(13(19)11(8)17)15(4)7-5-6-14(15,2)3/h16,19H,5-7H2,1-4H3/t15-/m1/s1
KPGNDTNKPQVYPN-OAHLLOKOSA-N
CSID:145963, http://www.chemspider.com/Chemical-Structure.145963.html (accessed 00:26, Jun 16, 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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.92 (Adapted Stein & Brown method) Melting Pt (deg C): 185.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.43E-011 (Modified Grain method) Subcooled liquid VP: 4E-009 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): 46.08 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.02579 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.363E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -3.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5850 Biowin2 (Non-Linear Model) : 0.0541 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4658 (weeks-months) Biowin4 (Primary Survey Model) : 3.3740 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6796 Biowin6 (MITI Non-Linear Model): 0.5388 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0290 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): 5.33E-007 Pa (4E-009 mm Hg) Log Koa (Koawin est ): 6.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.63 Octanol/air (Koa) model: 4.91E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 3.93E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.5809 E-12 cm3/molecule-sec Half-Life = 0.350 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.197 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (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 = 1.672 (BCF = 46.95) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 1.47E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 66.41 hours (2.767 days) Half-Life from Model Lake : 860.8 hours (35.87 days) Removal In Wastewater Treatment: Total removal: 7.17 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.27 percent Total to Air: 0.77 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.206 5.99 1000 Water 16.3 900 1000 Soil 83 1.8e+003 1000 Sediment 0.445 8.1e+003 0 Persistence Time: 1.15e+003 hr
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