Try beta.chemspider
- 4 of 4 defined stereocentres
(2S,4aS,5R,8aR)-5,6-Bis(hydroxymethyl)-1,1,4a-trimethyl-1,2,3,4,4a,5,8,8a-octahydro-2-naphthalenol
OC[C@H]2C(=C/C[C@@H]1[C@@]2(CC[C@H](O)C1(C)C)C)\CO
InChI=1S/C15H26O3/c1-14(2)12-5-4-10(8-16)11(9-17)15(12,3)7-6-13(14)18/h4,11-13,16-18H,5-9H2,1-3H3/t11-,12-,13-,15+/m0/s1
FLJVCTAWIDPKTG-PWNZVWSESA-N
CSID:9474774, http://www.chemspider.com/Chemical-Structure.9474774.html (accessed 05:04, Jul 8, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.40 (Adapted Stein & Brown method) Melting Pt (deg C): 144.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.33E-009 (Modified Grain method) Subcooled liquid VP: 7.09E-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): 290.3 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9090.3 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 : 3.84E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.992E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -5.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7348 Biowin2 (Non-Linear Model) : 0.3326 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6927 (weeks-months) Biowin4 (Primary Survey Model) : 3.5622 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7768 Biowin6 (MITI Non-Linear Model): 0.5646 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0640 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): 9.45E-006 Pa (7.09E-008 mm Hg) Log Koa (Koawin est ): 8.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.317 Octanol/air (Koa) model: 2.54E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.92 Mackay model : 0.962 Octanol/air (Koa) model: 0.00202 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.9043 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.107 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): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 109.1 Log Koc: 2.038 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 = 1.001 (BCF = 10.03) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 3.84E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.432E+004 hours (1013 days) Half-Life from Model Lake : 2.654E+005 hours (1.106E+004 days) Removal In Wastewater Treatment: Total removal: 2.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 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 0.0269 0.496 1000 Water 26.8 900 1000 Soil 73 1.8e+003 1000 Sediment 0.136 8.1e+003 0 Persistence Time: 882 hr
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