Try beta.chemspider
- 7 of 7 defined stereocentres
(1S,2R,4R)-2-Bromo-4-{3-[(1R,2R,3S,6S)-3-isopropenyl-6-methyl-7-oxabicyclo[4.1.0]hept-2-yl]-1-propen-2-yl}-1-methylcyclohexanol
Br[C@H]3[C@](O)(C)CC[C@@H](\C(=C)C[C@@H]1[C@@H](/C(=C)C)CC[C@@]2(O[C@H]12)C)C3
InChI=1S/C20H31BrO2/c1-12(2)15-7-9-20(5)18(23-20)16(15)10-13(3)14-6-8-19(4,22)17(21)11-14/h14-18,22H,1,3,6-11H2,2,4-5H3/t14-,15-,16-,17-,18-,19+,20+/m1/s1
HWVDMZATQYSFPS-ZSXPZZPQSA-N
CSID:8961500, http://www.chemspider.com/Chemical-Structure.8961500.html (accessed 09:06, Jun 16, 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) = 6.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.47 (Adapted Stein & Brown method) Melting Pt (deg C): 145.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-008 (Modified Grain method) Subcooled liquid VP: 2.2E-007 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): 0.0239 log Kow used: 6.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.31664 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.765E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.70 (KowWin est) Log Kaw used: -6.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.992 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1964 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9480 (months ) Biowin4 (Primary Survey Model) : 3.0134 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0413 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6402 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): 2.93E-005 Pa (2.2E-007 mm Hg) Log Koa (Koawin est ): 12.992 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.102 Octanol/air (Koa) model: 2.41 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.787 Mackay model : 0.891 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.9965 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.987 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec Half-Life = 0.477 Days (at 7E11 mol/cm3) Half-Life = 11.460 Hrs Fraction sorbed to airborne particulates (phi): 0.839 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3137 Log Koc: 3.496 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 3.695E+000 L/mol-sec Ka Half-Life at pH 7: 21.708 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.458 (BCF = 2.868e+004) log Kow used: 6.70 (estimated) Volatilization from Water: Henry LC: 1.25E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.171E+004 hours (3821 days) Half-Life from Model Lake : 1.001E+006 hours (4.169E+004 days) Removal In Wastewater Treatment: Total removal: 93.66 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.88 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 0.0149 1.68 1000 Water 1.71 1.44e+003 1000 Soil 33.4 2.88e+003 1000 Sediment 64.9 1.3e+004 0 Persistence Time: 4.63e+003 hr
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