- Double-bond stereo
- 2 of 2 defined stereocentres
(3S,5R,11Z)-5,14,16-Trihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
C[C@H]1C[C@H](CC(=O)CCC/C=C\c2cc(cc(c2C(=O)O1)O)O)O
InChI=1S/C18H22O6/c1-11-7-14(20)9-13(19)6-4-2-3-5-12-8-15(21)10-16(22)17(12)18(23)24-11/h3,5,8,10-11,14,20-22H,2,4,6-7,9H2,1H3/b5-3-/t11-,14+/m0/s1
GJFPDPNMJOCHCT-GXCJQXLXSA-N
CSID:4945771, http://www.chemspider.com/Chemical-Structure.4945771.html (accessed 16:42, Mar 28, 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) = 2.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.46 (Adapted Stein & Brown method) Melting Pt (deg C): 234.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.85E-014 (Modified Grain method) Subcooled liquid VP: 6.94E-012 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): 1700 log Kow used: 2.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13396 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-017 atm-m3/mole Group Method: 4.35E-022 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.964E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.04 (KowWin est) Log Kaw used: -15.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.198 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1597 Biowin2 (Non-Linear Model) : 0.9920 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8507 (weeks ) Biowin4 (Primary Survey Model) : 3.7809 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6212 Biowin6 (MITI Non-Linear Model): 0.3484 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0284 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): 9.25E-010 Pa (6.94E-012 mm Hg) Log Koa (Koawin est ): 17.198 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.24E+003 Octanol/air (Koa) model: 3.87E+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 = 102.1423 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.257 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 388.6 Log Koc: 2.589 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 = 0.874 (BCF = 7.48) log Kow used: 2.04 (estimated) Volatilization from Water: Henry LC: 1.7E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.298E+013 hours (2.624E+012 days) Half-Life from Model Lake : 6.87E+014 hours (2.863E+013 days) Removal In Wastewater Treatment: Total removal: 2.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.19 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 6.46e-005 1.12 1000 Water 22.4 360 1000 Soil 77.6 720 1000 Sediment 0.0825 3.24e+003 0 Persistence Time: 714 hr
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