Try beta.chemspider
- 5 of 5 defined stereocentres
(1aR,8S,13S,14S,15aR)-5,13,14-Trihydroxy-3-methoxy-8-methyl-8,9,10,11,13,14,15,15a-octahydro-6H-oxireno[k][2]benzoxacyclotetradecine-6,12(1aH)-dione
C[C@H]1CCCC(=O)[C@H]([C@H](C[C@@H]2[C@H](O2)c3cc(cc(c3C(=O)O1)O)OC)O)O
InChI=1S/C19H24O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h6-7,9,14-15,17-18,21-23H,3-5,8H2,1-2H3/t9-,14-,15+,17+,18+/m0/s1
FFROTAADEFYDOT-LWQPPDATSA-N
CSID:10243001, http://www.chemspider.com/Chemical-Structure.10243001.html (accessed 07:36, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.31 (Adapted Stein & Brown method) Melting Pt (deg C): 250.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.13E-016 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 21.28 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5858.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.49E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.207E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -12.736 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.086 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9653 Biowin2 (Non-Linear Model) : 0.9607 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7858 (weeks ) Biowin4 (Primary Survey Model) : 3.8716 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7613 Biowin6 (MITI Non-Linear Model): 0.3789 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2439 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): 1.95E-011 Pa (1.46E-013 mm Hg) Log Koa (Koawin est ): 16.086 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54E+005 Octanol/air (Koa) model: 2.99E+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 = 252.8875 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.508 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 = 1.878 (BCF = 75.46) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 4.49E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.543E+011 hours (1.06E+010 days) Half-Life from Model Lake : 2.774E+012 hours (1.156E+011 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 0.0867 1.02 1000 Water 23.5 360 1000 Soil 75.7 720 1000 Sediment 0.77 3.24e+003 0 Persistence Time: 496 hr
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