- 11 of 11 defined stereocentres
(1beta,2alpha,6alpha,11alpha,12alpha)-1,2,11,12-Tetrahydroxy-16-oxo-11,20-epoxypicrasa-3,13(21)-dien-6-yl 3-methyl-2-butenoate
CC1=C[C@@H]([C@H]([C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)OC(=O)C=C(C)C)C)O)O
InChI=1S/C25H32O9/c1-10(2)6-15(27)33-18-17-11(3)7-14(26)20(30)23(17,5)22-24-9-32-25(22,31)19(29)12(4)13(24)8-16(28)34-21(18)24/h6-7,13-14,17-22,26,29-31H,4,8-9H2,1-3,5H3/t13-,14-,17+,18+,19+,20+,21+,22+,23+,24+,25-/m0/s1
UDYDQIYSNNAQSU-YSSSMICESA-N
CSID:111158, http://www.chemspider.com/Chemical-Structure.111158.html (accessed 20:20, Nov 30, 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) = 0.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.27 (Adapted Stein & Brown method) Melting Pt (deg C): 272.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-018 (Modified Grain method) Subcooled liquid VP: 8.72E-016 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): 525.7 log Kow used: 0.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11891 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.932E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.33 (KowWin est) Log Kaw used: -16.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4461 Biowin2 (Non-Linear Model) : 0.3006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2614 (weeks-months) Biowin4 (Primary Survey Model) : 3.5364 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8351 Biowin6 (MITI Non-Linear Model): 0.0687 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2187 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): 1.16E-013 Pa (8.72E-016 mm Hg) Log Koa (Koawin est ): 16.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.58E+007 Octanol/air (Koa) model: 6.35E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 238.9173 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 51.593750 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.985 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 : 126.2 Log Koc: 2.101 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 = 0.500 (BCF = 3.162) log Kow used: 0.33 (estimated) Volatilization from Water: Henry LC: 2.02E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.327E+014 hours (2.636E+013 days) Half-Life from Model Lake : 6.902E+015 hours (2.876E+014 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0183 0.356 1000 Water 49.7 900 1000 Soil 50.2 1.8e+003 1000 Sediment 0.0974 8.1e+003 0 Persistence Time: 699 hr
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