- 2 of 2 defined stereocentres
(4R,10S)-10,11,13-Trihydroxy-4-methyl-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-2-one
C[C@@H]1CCCCC[C@@H](c2c(cc(cc2O)O)CC(=O)O1)O
InChI=1S/C16H22O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,13,17-19H,2-6,8H2,1H3/t10-,13+/m1/s1
XXERLAIMBWOKOC-MFKMUULPSA-N
CSID:19980962, http://www.chemspider.com/Chemical-Structure.19980962.html (accessed 11:20, Apr 19, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.87 (Adapted Stein & Brown method) Melting Pt (deg C): 206.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.61E-012 (Modified Grain method) Subcooled liquid VP: 4.69E-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): 554.3 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50729 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.920E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -15.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.105 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2266 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8868 (weeks ) Biowin4 (Primary Survey Model) : 3.7923 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5322 Biowin6 (MITI Non-Linear Model): 0.4765 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3824 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): 6.25E-008 Pa (4.69E-010 mm Hg) Log Koa (Koawin est ): 18.105 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 48 Octanol/air (Koa) model: 3.13E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.1117 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.583 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 : 1248 Log Koc: 3.096 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 = 1.525 (BCF = 33.53) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 1.49E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.742E+013 hours (2.809E+012 days) Half-Life from Model Lake : 7.354E+014 hours (3.064E+013 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 6.79e-007 1.17 1000 Water 17.1 360 1000 Soil 82.6 720 1000 Sediment 0.234 3.24e+003 0 Persistence Time: 771 hr
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