Try beta.chemspider
- 3 of 3 defined stereocentres
[(3S,3aS,8bS)-7-Bromo-3,6,8b-trimethyl-1,2,3,8b-tetrahydro-3aH-benzo[b]cyclopenta[d]furan-3a-yl]methanol
Cc1cc2c(cc1Br)[C@@]3(CC[C@@H]([C@@]3(O2)CO)C)C
InChI=1S/C15H19BrO2/c1-9-6-13-11(7-12(9)16)14(3)5-4-10(2)15(14,8-17)18-13/h6-7,10,17H,4-5,8H2,1-3H3/t10-,14-,15-/m0/s1
QKBMCQNYERBGHD-LKTVYLICSA-N
CSID:4957886, http://www.chemspider.com/Chemical-Structure.4957886.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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.66 (Adapted Stein & Brown method) Melting Pt (deg C): 137.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-007 (Modified Grain method) Subcooled liquid VP: 1.42E-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): 113.5 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 146.26 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.71E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.824E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -5.448 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0033 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2674 (weeks-months) Biowin4 (Primary Survey Model) : 3.2469 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2958 Biowin6 (MITI Non-Linear Model): 0.0118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1581 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): 0.000189 Pa (1.42E-006 mm Hg) Log Koa (Koawin est ): 8.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0158 Octanol/air (Koa) model: 5.47E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.364 Mackay model : 0.559 Octanol/air (Koa) model: 0.00436 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.3643 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.749 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.612100 E-17 cm3/molecule-sec Half-Life = 0.711 Days (at 7E11 mol/cm3) Half-Life = 17.061 Hrs Fraction sorbed to airborne particulates (phi): 0.462 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 129.5 Log Koc: 2.112 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 = 1.535 (BCF = 34.25) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 8.71E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.186E+004 hours (494.2 days) Half-Life from Model Lake : 1.295E+005 hours (5397 days) Removal In Wastewater Treatment: Total removal: 4.93 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 0.0595 1.38 1000 Water 19.6 900 1000 Soil 80 1.8e+003 1000 Sediment 0.357 8.1e+003 0 Persistence Time: 1.04e+003 hr
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