Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,3aS,8aR)-7-Isopropyl-1-methyl-4-methylene-1,2,3,3a,4,5,6,8a-octahydro-1-azulenol
CC(C)C=1CCC(=C)[C@H]2CC[C@@](C)(O)[C@@H]2C=1
InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14-,15-/m1/s1
BUPJOLXWQXEJSQ-RBSFLKMASA-N
CSID:10470646, http://www.chemspider.com/Chemical-Structure.10470646.html (accessed 19:25, May 21, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.23 (Adapted Stein & Brown method) Melting Pt (deg C): 71.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.55E-005 (Modified Grain method) Subcooled liquid VP: 0.000208 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): 9.482 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.819 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.309E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -2.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.747 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4587 Biowin2 (Non-Linear Model) : 0.1366 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5001 (weeks-months) Biowin4 (Primary Survey Model) : 3.3764 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1971 Biowin6 (MITI Non-Linear Model): 0.0626 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5244 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): 0.0277 Pa (0.000208 mm Hg) Log Koa (Koawin est ): 7.747 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000108 Octanol/air (Koa) model: 1.37E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00389 Mackay model : 0.00858 Octanol/air (Koa) model: 0.0011 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.9089 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.829 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.336 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00624 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1115 Log Koc: 3.047 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 = 2.968 (BCF = 928.7) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 2.52E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 36 hours (1.5 days) Half-Life from Model Lake : 517.2 hours (21.55 days) Removal In Wastewater Treatment: Total removal: 68.87 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.88 percent Total to Air: 0.38 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0194 0.452 1000 Water 12.7 900 1000 Soil 70.2 1.8e+003 1000 Sediment 17.1 8.1e+003 0 Persistence Time: 1.23e+003 hr
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