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]methyl hydroperoxide
Brc1cc2c(cc1C)O[C@@]3(COO)[C@@H](C)CC[C@@]23C
InChI=1S/C15H19BrO3/c1-9-6-13-11(7-12(9)16)14(3)5-4-10(2)15(14,19-13)8-18-17/h6-7,10,17H,4-5,8H2,1-3H3/t10-,14-,15-/m0/s1
VFUOPUCDCVRIPX-LKTVYLICSA-N
CSID:9602263, http://www.chemspider.com/Chemical-Structure.9602263.html (accessed 03:47, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.27 (Adapted Stein & Brown method) Melting Pt (deg C): 148.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-006 (Modified Grain method) Subcooled liquid VP: 3.48E-005 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): 18.71 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8517 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.418E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -5.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.154 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1696 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0721 (months ) Biowin4 (Primary Survey Model) : 3.0944 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0870 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2909 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): 0.00464 Pa (3.48E-005 mm Hg) Log Koa (Koawin est ): 8.154 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000647 Octanol/air (Koa) model: 3.5E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0228 Mackay model : 0.0492 Octanol/air (Koa) model: 0.00279 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.0518 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.768 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): 0.036 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7896 Log Koc: 3.897 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 = 1.695 (BCF = 49.57) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 2.21E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4794 hours (199.8 days) Half-Life from Model Lake : 5.245E+004 hours (2185 days) Removal In Wastewater Treatment: Total removal: 6.75 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0425 1.41 1000 Water 15.7 1.44e+003 1000 Soil 83.8 2.88e+003 1000 Sediment 0.51 1.3e+004 0 Persistence Time: 1.54e+003 hr
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