Try beta.chemspider
- 3 of 3 defined stereocentres
(3S,3aS,8bS)-7-Bromo-3,3a,6,8b-tetramethyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan
Cc1cc2c(cc1Br)[C@@]3(CC[C@@H]([C@@]3(O2)C)C)C
InChI=1S/C15H19BrO/c1-9-7-13-11(8-12(9)16)14(3)6-5-10(2)15(14,4)17-13/h7-8,10H,5-6H2,1-4H3/t10-,14-,15-/m0/s1
AZMIIVUEOLBHBL-LKTVYLICSA-N
CSID:9241499, http://www.chemspider.com/Chemical-Structure.9241499.html (accessed 00:58, May 9, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 324.97 (Adapted Stein & Brown method) Melting Pt (deg C): 110.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000143 (Modified Grain method) Subcooled liquid VP: 0.001 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): 2.441 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.711 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 : 2.38E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.276E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -1.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.382 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1544 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1428 (months ) Biowin4 (Primary Survey Model) : 3.1406 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1332 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3965 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): 0.133 Pa (0.001 mm Hg) Log Koa (Koawin est ): 5.382 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E-005 Octanol/air (Koa) model: 5.92E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000812 Mackay model : 0.0018 Octanol/air (Koa) model: 4.73E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.2589 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.801 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): 0.0013 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2155 Log Koc: 3.333 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 = 2.663 (BCF = 459.7) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 0.00238 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.176 hours Half-Life from Model Lake : 167.8 hours (6.992 days) Removal In Wastewater Treatment: Total removal: 68.75 percent Total biodegradation: 0.32 percent Total sludge adsorption: 40.88 percent Total to Air: 27.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0905 1.46 1000 Water 6.69 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 4.87 1.3e+004 0 Persistence Time: 1.33e+003 hr
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