Try beta.chemspider
- 3 of 3 defined stereocentres
(4aR,5S,8aS)-3,4a,5-Trimethyl-4,5,6,7,8,9-hexahydronaphtho[2,3-b]furan-8a(4aH)-ol
Cc1coc2c1C[C@@]3([C@H](CCC[C@@]3(C2)O)C)C
InChI=1S/C15H22O2/c1-10-9-17-13-8-15(16)6-4-5-11(2)14(15,3)7-12(10)13/h9,11,16H,4-8H2,1-3H3/t11-,14+,15-/m0/s1
YGPYHQDJFQOKLN-GLQYFDAESA-N
CSID:390844, http://www.chemspider.com/Chemical-Structure.390844.html (accessed 00:10, Apr 25, 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) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.37 (Adapted Stein & Brown method) Melting Pt (deg C): 103.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.1E-006 (Modified Grain method) Subcooled liquid VP: 4.7E-005 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): 21.3 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.461 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.95E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.173E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -4.694 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.954 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4321 Biowin2 (Non-Linear Model) : 0.1157 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0325 (months ) Biowin4 (Primary Survey Model) : 2.9972 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1609 Biowin6 (MITI Non-Linear Model): 0.0663 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0229 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): 0.00627 Pa (4.7E-005 mm Hg) Log Koa (Koawin est ): 8.954 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000479 Octanol/air (Koa) model: 0.000221 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.017 Mackay model : 0.0369 Octanol/air (Koa) model: 0.0174 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.3685 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.745 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0269 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2176 Log Koc: 3.338 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 = 2.583 (BCF = 383) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 4.95E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1812 hours (75.51 days) Half-Life from Model Lake : 1.99E+004 hours (829.1 days) Removal In Wastewater Treatment: Total removal: 43.13 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0401 1.49 1000 Water 12.7 1.44e+003 1000 Soil 80.2 2.88e+003 1000 Sediment 7.12 1.3e+004 0 Persistence Time: 1.73e+003 hr
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