Try beta.chemspider
- Double-bond stereo
(3Z)-9,13,14-Trihydroxy-11-methoxy-6-methyl-5,6,13,14,15,15a-hexahydro-2H-oxireno[h][2]benzoxacyclotetradecine-2,8(1aH)-dione
CC1C/C=C\C(=O)C2C(O2)CC(C(c3cc(cc(c3C(=O)O1)O)OC)O)O
InChI=1S/C19H22O8/c1-9-4-3-5-12(20)18-15(27-18)8-14(22)17(23)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-
HDZUUVQEDFZKAX-HYXAFXHYSA-N
CSID:4752922, http://www.chemspider.com/Chemical-Structure.4752922.html (accessed 17:31, May 21, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.84 (Adapted Stein & Brown method) Melting Pt (deg C): 251.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.48E-016 (Modified Grain method) Subcooled liquid VP: 1.3E-013 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): 511 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11132 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Phenols Vinyl/Allyl Ketones Benzyl Alcohols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.49E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.365E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -15.846 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.596 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9662 Biowin2 (Non-Linear Model) : 0.9618 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7903 (weeks ) Biowin4 (Primary Survey Model) : 3.8745 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7402 Biowin6 (MITI Non-Linear Model): 0.2990 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3369 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.73E-011 Pa (1.3E-013 mm Hg) Log Koa (Koawin est ): 17.596 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73E+005 Octanol/air (Koa) model: 9.68E+004 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 = 278.5346 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.649 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 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 = 0.644 (BCF = 4.408) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 3.49E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.263E+014 hours (1.36E+013 days) Half-Life from Model Lake : 3.56E+015 hours (1.483E+014 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 0.000806 0.888 1000 Water 25.9 360 1000 Soil 74 720 1000 Sediment 0.0724 3.24e+003 0 Persistence Time: 677 hr
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