Try beta.chemspider
- 6 of 6 defined stereocentres
(1S,2S,5S,7S,10S,11S)-2,7,10-Trimethyl-10-(4-methyl-3-penten-1-yl)-6-oxatricyclo[9.1.0.0~5,7~]dodecan-2-ol
CC(=CCC[C@]1(CC[C@]2([C@@H](O2)CC[C@]([C@@H]3[C@@H]1C3)(C)O)C)C)C
InChI=1S/C20H34O2/c1-14(2)7-6-9-18(3)11-12-20(5)17(22-20)8-10-19(4,21)16-13-15(16)18/h7,15-17,21H,6,8-13H2,1-5H3/t15-,16-,17-,18-,19-,20-/m0/s1
TVFOQOGYYBMWNB-RABCQHRBSA-N
CSID:9647111, http://www.chemspider.com/Chemical-Structure.9647111.html (accessed 03:47, Jul 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) = 6.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.50 (Adapted Stein & Brown method) Melting Pt (deg C): 127.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-007 (Modified Grain method) Subcooled liquid VP: 2E-006 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): 0.1265 log Kow used: 6.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6986 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-007 atm-m3/mole Group Method: 3.01E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.025E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.39 (KowWin est) Log Kaw used: -5.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2975 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8768 (months ) Biowin4 (Primary Survey Model) : 2.9355 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2477 Biowin6 (MITI Non-Linear Model): 0.0307 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3250 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): 0.000267 Pa (2E-006 mm Hg) Log Koa (Koawin est ): 11.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0113 Octanol/air (Koa) model: 0.101 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.289 Mackay model : 0.474 Octanol/air (Koa) model: 0.89 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.5889 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.239 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): 0.381 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1753 Log Koc: 3.244 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 9.587E+000 L/mol-sec Ka Half-Life at pH 7: 8.368 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.222 (BCF = 1.667e+004) log Kow used: 6.39 (estimated) Volatilization from Water: Henry LC: 1.46E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7022 hours (292.6 days) Half-Life from Model Lake : 7.675E+004 hours (3198 days) Removal In Wastewater Treatment: Total removal: 93.26 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.49 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 0.00564 0.508 1000 Water 2.11 1.44e+003 1000 Soil 33.1 2.88e+003 1000 Sediment 64.7 1.3e+004 0 Persistence Time: 4.24e+003 hr
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