Try beta.chemspider
- Double-bond stereo
- 3 of 5 defined stereocentres
(1E,8Z,10aR,11S,13R)-3-[(3-Chlorophenoxy)methyl]-11,13-dihydroxy-6,7,10,10a,11,12,13,13a-octahydrocyclopenta[e]oxacyclododecin-5(3H)-one
Clc3cccc(OCC/1OC(=O)CC\C=C/C[C@H]2[C@@H](O)C[C@@H](O)C2/C=C\1)c3
InChI=1S/C21H25ClO5/c22-14-5-4-6-15(11-14)26-13-16-9-10-18-17(19(23)12-20(18)24)7-2-1-3-8-21(25)27-16/h1-2,4-6,9-11,16-20,23-24H,3,7-8,12-13H2/b2-1-,10-9+/t16?,17-,18?,19+,20-/m1/s1
LXYPXXZRBNFHBA-QGFCWFEGSA-N
CSID:8561309, http://www.chemspider.com/Chemical-Structure.8561309.html (accessed 06:05, Apr 27, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.09 (Adapted Stein & Brown method) Melting Pt (deg C): 225.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-014 (Modified Grain method) Subcooled liquid VP: 2.02E-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): 26.63 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.8539 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.757E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -9.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0016 Biowin2 (Non-Linear Model) : 0.9816 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5264 (weeks-months) Biowin4 (Primary Survey Model) : 3.6805 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6589 Biowin6 (MITI Non-Linear Model): 0.1261 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1166 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): 2.69E-010 Pa (2.02E-012 mm Hg) Log Koa (Koawin est ): 12.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+004 Octanol/air (Koa) model: 0.511 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.8016 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.886 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec Half-Life = 0.029 Days (at 7E11 mol/cm3) Half-Life = 41.256 Min 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 : 361.7 Log Koc: 2.558 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 = 1.198 (BCF = 15.77) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 3.39E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.423E+008 hours (1.426E+007 days) Half-Life from Model Lake : 3.735E+009 hours (1.556E+008 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 0.0243 0.495 1000 Water 23.2 900 1000 Soil 76.6 1.8e+003 1000 Sediment 0.177 8.1e+003 0 Persistence Time: 955 hr
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