- 5 of 5 defined stereocentres
(1S,2R,5S,7R)-2-[(4S)-2,2-Diethyl-4-methyl-1,3-dioxolan-4-yl]-5-{[(4-methoxybenzyl)oxy]methyl}-11-oxatricyclo[5.3.1.0~1,5~]undecan-8-one
CCC1(OC[C@](O1)(C)[C@@H]2CC[C@@]3([C@]24CCC(=O)[C@@H](C3)O4)COCc5ccc(cc5)OC)CC
InChI=1S/C27H38O6/c1-5-26(6-2)31-17-24(3,33-26)23-12-13-25(15-22-21(28)11-14-27(23,25)32-22)18-30-16-19-7-9-20(29-4)10-8-19/h7-10,22-23H,5-6,11-18H2,1-4H3/t22-,23+,24-,25+,27+/m1/s1
HWFVAIDKSCYEHC-MGCKMXKFSA-N
CSID:10150585, http://www.chemspider.com/Chemical-Structure.10150585.html (accessed 12:20, Mar 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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.15 (Adapted Stein & Brown method) Melting Pt (deg C): 218.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-010 (Modified Grain method) Subcooled liquid VP: 1.35E-008 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): 0.02331 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68522 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.98E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.029E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -11.914 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.4572 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2220 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5883 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2074 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0143 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): 1.8E-006 Pa (1.35E-008 mm Hg) Log Koa (Koawin est ): 17.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67 Octanol/air (Koa) model: 7.31E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.8257 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.236 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 123.9 Log Koc: 2.093 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 = 3.584 (BCF = 3836) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 2.98E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.207E+010 hours (1.753E+009 days) Half-Life from Model Lake : 4.59E+011 hours (1.912E+010 days) Removal In Wastewater Treatment: Total removal: 88.99 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.24 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 3.41e-006 2.47 1000 Water 1.86 4.32e+003 1000 Soil 69.4 8.64e+003 1000 Sediment 28.7 3.89e+004 0 Persistence Time: 1.13e+004 hr
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