Try beta.chemspider
- 3 of 3 defined stereocentres
(3R,3aR,8bS)-7-Bromo-3,3a,6,8b-tetramethyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-3-ol
Brc1cc3c(cc1C)O[C@]2(C)[C@@]3(C)CC[C@@]2(C)O
InChI=1S/C15H19BrO2/c1-9-7-12-10(8-11(9)16)13(2)5-6-14(3,17)15(13,4)18-12/h7-8,17H,5-6H2,1-4H3/t13-,14+,15+/m0/s1
YXJKZMYYCCOOFN-RRFJBIMHSA-N
CSID:10481187, http://www.chemspider.com/Chemical-Structure.10481187.html (accessed 02:42, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.86 (Adapted Stein & Brown method) Melting Pt (deg C): 133.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.48E-007 (Modified Grain method) Subcooled liquid VP: 4.32E-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): 3.722 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0202 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.02E-009 atm-m3/mole Group Method: 1.99E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.829E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -6.609 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1238 Biowin2 (Non-Linear Model) : 0.0044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6061 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7935 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4497 Biowin6 (MITI Non-Linear Model): 0.2045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0300 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): 0.000576 Pa (4.32E-006 mm Hg) Log Koa (Koawin est ): 11.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00521 Octanol/air (Koa) model: 0.0436 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.158 Mackay model : 0.294 Octanol/air (Koa) model: 0.777 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.4371 E-12 cm3/molecule-sec Half-Life = 0.438 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.252 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.226 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 672.2 Log Koc: 2.827 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 = 2.873 (BCF = 746.2) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 1.99E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.19E+005 hours (2.163E+004 days) Half-Life from Model Lake : 5.662E+006 hours (2.359E+005 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.00358 10.5 1000 Water 3.5 4.32e+003 1000 Soil 89 8.64e+003 1000 Sediment 7.45 3.89e+004 0 Persistence Time: 8.5e+003 hr
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