Try beta.chemspider
- 7 of 8 defined stereocentres
(1S,2R,5S,6R,9R,10R,13S,14S)-12-(Hydroxymethyl)-9-isopropyl-2,6-dimethyltricyclo[8.4.0.0~5,14~]tetradec-11-ene-1,13-diol
O[C@@H]1C(=C/[C@H]2[C@H](CC[C@H]([C@H]3[C@@H]1[C@]2(O)[C@H](C)CC3)C)C(C)C)\CO
InChI=1S/C20H34O3/c1-11(2)15-7-5-12(3)16-8-6-13(4)20(23)17(15)9-14(10-21)19(22)18(16)20/h9,11-13,15-19,21-23H,5-8,10H2,1-4H3/t12-,13-,15-,16+,17?,18+,19-,20+/m1/s1
WVVCBUGDSFLEHX-ADXVKFLDSA-N
CSID:7973028, http://www.chemspider.com/Chemical-Structure.7973028.html (accessed 10:53, May 4, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.69 (Adapted Stein & Brown method) Melting Pt (deg C): 163.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-010 (Modified Grain method) Subcooled liquid VP: 2.77E-009 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): 7.451 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76.082 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.98E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.866E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -5.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.155 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7275 Biowin2 (Non-Linear Model) : 0.2576 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5943 (weeks-months) Biowin4 (Primary Survey Model) : 3.4879 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3152 Biowin6 (MITI Non-Linear Model): 0.0198 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0318 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): 3.69E-007 Pa (2.77E-009 mm Hg) Log Koa (Koawin est ): 9.155 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.12 Octanol/air (Koa) model: 0.000351 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 0.0273 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.0916 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.873 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2171 Log Koc: 3.337 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 = 2.081 (BCF = 120.5) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 6.98E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.507E+004 hours (627.7 days) Half-Life from Model Lake : 1.645E+005 hours (6854 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 0.0205 0.468 1000 Water 17.7 900 1000 Soil 80.6 1.8e+003 1000 Sediment 1.67 8.1e+003 0 Persistence Time: 1.07e+003 hr
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