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- Double-bond stereo
- 2 of 2 defined stereocentres
Ethyl (2E)-3-[(4aR,9bS)-8-bromo-1,2,4,4a-tetrahydro-9bH-spiro[dibenzo[b,d]furan-3,2'-[1,3]dioxolan]-9b-yl]acrylate
CCOC(=O)/C=C/[C@]12CCC3(C[C@H]1OC4=C2C=C(C=C4)Br)OCCO3
InChI=1S/C19H21BrO5/c1-2-22-17(21)5-6-18-7-8-19(23-9-10-24-19)12-16(18)25-15-4-3-13(20)11-14(15)18/h3-6,11,16H,2,7-10,12H2,1H3/b6-5+/t16-,18-/m1/s1
GOTHWLOSFDSKMF-WXFDERKXSA-N
CSID:9297548, http://www.chemspider.com/Chemical-Structure.9297548.html (accessed 00:01, May 22, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.30 (Adapted Stein & Brown method) Melting Pt (deg C): 184.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-008 (Modified Grain method) Subcooled liquid VP: 8.55E-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): 0.6579 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.266 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.82E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.506E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -7.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.785 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7292 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0136 (months ) Biowin4 (Primary Survey Model) : 3.1855 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2665 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0550 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): 0.000114 Pa (8.55E-007 mm Hg) Log Koa (Koawin est ): 11.785 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0263 Octanol/air (Koa) model: 0.15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.487 Mackay model : 0.678 Octanol/air (Koa) model: 0.923 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.2938 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 192.9538 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.674 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.665 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.075900 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.163400 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.065 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 23.641 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.583 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 52.64 Log Koc: 1.721 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.835E-003 L/mol-sec Kb Half-Life at pH 8: 2.486 years Kb Half-Life at pH 7: 24.859 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.555 (BCF = 359.1) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 6.82E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.737E+006 hours (7.237E+004 days) Half-Life from Model Lake : 1.895E+007 hours (7.894E+005 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 0.00587 1.28 1000 Water 8.96 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 4.68 1.3e+004 0 Persistence Time: 2.66e+003 hr
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