Try beta.chemspider
- 4 of 4 defined stereocentres
(3aR,4aS,7S,8aS)-7-Bromo-4a,8,8-trimethyl-1,3,3a,4a,5,6,7,8,8a,9-decahydrofuro[3,4-b][1]benzoxepine
C[C@]12CC[C@@H](C([C@@H]1CC=C3COC[C@@H]3O2)(C)C)Br
InChI=1S/C15H23BrO2/c1-14(2)12-5-4-10-8-17-9-11(10)18-15(12,3)7-6-13(14)16/h4,11-13H,5-9H2,1-3H3/t11-,12-,13-,15-/m0/s1
DDKCCVWYONKPQR-ABHRYQDASA-N
CSID:138215, http://www.chemspider.com/Chemical-Structure.138215.html (accessed 20:30, May 6, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 335.97 (Adapted Stein & Brown method) Melting Pt (deg C): 108.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.58E-005 (Modified Grain method) Subcooled liquid VP: 0.000569 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): 8.874 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.011E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -3.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.467 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5113 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0899 (months ) Biowin4 (Primary Survey Model) : 3.1019 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1526 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7818 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): 0.0759 Pa (0.000569 mm Hg) Log Koa (Koawin est ): 7.467 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.95E-005 Octanol/air (Koa) model: 7.19E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00143 Mackay model : 0.00315 Octanol/air (Koa) model: 0.000575 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.9502 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.052 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): 0.00229 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 379.3 Log Koc: 2.579 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 = 2.051 (BCF = 112.6) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 3.1E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 337.1 hours (14.05 days) Half-Life from Model Lake : 3827 hours (159.5 days) Removal In Wastewater Treatment: Total removal: 14.86 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.52 percent Total to Air: 0.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0152 0.491 1000 Water 14.2 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 1.46 1.3e+004 0 Persistence Time: 1.59e+003 hr
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