Try beta.chemspider
- Double-bond stereo
1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl (2E)-2-methyl-2-butenoate
C/C=C(\C)/C(=O)OC1C2C(C(C3(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1=O)O)O)C
InChI=1S/C25H32O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h6-7,12-13,15-19,22,27-28,31H,8-9H2,1-5H3/b10-6+
GBCRPVFFSGGPND-UXBLZVDNSA-N
CSID:4903161, http://www.chemspider.com/Chemical-Structure.4903161.html (accessed 16:59, Apr 29, 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) = 1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.19 (Adapted Stein & Brown method) Melting Pt (deg C): 271.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-018 (Modified Grain method) Subcooled liquid VP: 1.2E-015 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): 132.3 log Kow used: 1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Methacrylates Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.123E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.03 (KowWin est) Log Kaw used: -13.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.833 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2942 Biowin2 (Non-Linear Model) : 0.0820 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0790 (months ) Biowin4 (Primary Survey Model) : 3.3848 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7797 Biowin6 (MITI Non-Linear Model): 0.0565 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6758 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): 1.6E-013 Pa (1.2E-015 mm Hg) Log Koa (Koawin est ): 14.833 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.88E+007 Octanol/air (Koa) model: 167 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 = 173.1145 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.741 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs 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 : 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 = 0.097 (BCF = 1.249) log Kow used: 1.03 (estimated) Volatilization from Water: Henry LC: 3.85E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.32E+012 hours (1.383E+011 days) Half-Life from Model Lake : 3.621E+013 hours (1.509E+012 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0473 0.825 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 797 hr
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