Try beta.chemspider
- 3 of 3 defined stereocentres
(4aR,5S,8aR)-3-(2-Hydroxy-2-propanyl)-4a,5-dimethyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphthalenone
C[C@H]1CCC[C@H]2[C@@]1(C=C(C(=O)C2)C(C)(C)O)C
InChI=1S/C15H24O2/c1-10-6-5-7-11-8-13(16)12(14(2,3)17)9-15(10,11)4/h9-11,17H,5-8H2,1-4H3/t10-,11+,15+/m0/s1
LYFRYUAWUBLCKH-FIXISWKDSA-N
CSID:4478569, http://www.chemspider.com/Chemical-Structure.4478569.html (accessed 15:39, Jun 15, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.36 (Adapted Stein & Brown method) Melting Pt (deg C): 102.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-006 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 116.5 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60.953 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.84E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.890E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -6.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2740 Biowin2 (Non-Linear Model) : 0.0141 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2301 (months ) Biowin4 (Primary Survey Model) : 3.1776 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3736 Biowin6 (MITI Non-Linear Model): 0.1332 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0172 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): 0.00252 Pa (1.89E-005 mm Hg) Log Koa (Koawin est ): 10.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00119 Octanol/air (Koa) model: 0.00252 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0412 Mackay model : 0.087 Octanol/air (Koa) model: 0.168 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.2005 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.294 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0641 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 94.77 Log Koc: 1.977 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 = 1.908 (BCF = 80.92) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 5.84E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.541E+005 hours (6422 days) Half-Life from Model Lake : 1.682E+006 hours (7.007E+004 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 0.0211 2.55 1000 Water 10.9 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.713 1.3e+004 0 Persistence Time: 2.3e+003 hr
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