- Double-bond stereo
- 1 of 1 defined stereocentres
(3S,11E)-14,16-Dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
C[C@H]1CCCC(=O)CCC/C=C/c2cc(cc(c2C(=O)O1)O)O
InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1
MBMQEIFVQACCCH-QBODLPLBSA-N
CSID:4444897, http://www.chemspider.com/Chemical-Structure.4444897.html (accessed 07:37, Dec 2, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.12 (Adapted Stein & Brown method) Melting Pt (deg C): 217.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-011 (Modified Grain method) MP (exp database): 164.5 deg C Subcooled liquid VP: 2.93E-010 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): 31.76 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 209.3 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 : 4.65E-013 atm-m3/mole Group Method: 2.28E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.411E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -10.721 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0086 Biowin2 (Non-Linear Model) : 0.9808 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7261 (weeks-months) Biowin4 (Primary Survey Model) : 3.6745 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5149 Biowin6 (MITI Non-Linear Model): 0.3095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3206 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): 3.91E-008 Pa (2.93E-010 mm Hg) Log Koa (Koawin est ): 14.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 76.8 Octanol/air (Koa) model: 49.1 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 = 73.9111 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.737 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 : 7931 Log Koc: 3.899 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 = 2.058 (BCF = 114.4) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 4.65E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.247E+009 hours (9.361E+007 days) Half-Life from Model Lake : 2.451E+010 hours (1.021E+009 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 0.00339 1.28 1000 Water 11.9 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.04 8.1e+003 0 Persistence Time: 1.77e+003 hr
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