Try beta.chemspider
- 6 of 8 defined stereocentres
(1R,2R,5S,6S,8R,13R)-13-Isopropyl-2,6-dimethyl-10-methylene-15,16-dioxatetracyclo[6.6.1.1~2,5~.0~9,14~]hexadecan-6-ol
CC(C)[C@H]1CCC(=C)C4C1[C@H]3O[C@@H]4C[C@](C)(O)[C@@H]2CC[C@@]3(C)O2
InChI=1S/C20H32O3/c1-11(2)13-7-6-12(3)16-14-10-19(4,21)15-8-9-20(5,23-15)18(22-14)17(13)16/h11,13-18,21H,3,6-10H2,1-2,4-5H3/t13-,14-,15+,16?,17?,18-,19+,20-/m1/s1
VYEDTAFUFNTUOQ-KHTXRUQISA-N
CSID:9884263, http://www.chemspider.com/Chemical-Structure.9884263.html (accessed 04:02, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.74 (Adapted Stein & Brown method) Melting Pt (deg C): 139.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.04E-008 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 7.283 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.076E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -8.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.337 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4676 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0494 (months ) Biowin4 (Primary Survey Model) : 3.0590 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0335 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3414 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): 0.000135 Pa (1.01E-006 mm Hg) Log Koa (Koawin est ): 12.337 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0223 Octanol/air (Koa) model: 0.533 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.446 Mackay model : 0.641 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.9207 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.839 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 190.4 Log Koc: 2.280 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 = 2.561 (BCF = 363.7) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 1.91E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.488E+006 hours (2.286E+005 days) Half-Life from Model Lake : 5.986E+007 hours (2.494E+006 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 0.00162 1.56 1000 Water 8.35 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 4.37 1.3e+004 0 Persistence Time: 2.9e+003 hr
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