Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(1S,3S,4R,6S)-4-Bromo-3-chloro-6-[(E)-2-chlorovinyl]-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane
C[C@@]1(C[C@]2([C@](O2)(C[C@H]1Br)/C=C/Cl)C)Cl
InChI=1S/C10H13BrCl2O/c1-8(13)6-9(2)10(14-9,3-4-12)5-7(8)11/h3-4,7H,5-6H2,1-2H3/b4-3+/t7-,8+,9+,10-/m1/s1
WBXHOGVKFYXMBX-QRSKOWNHSA-N
CSID:10184012, http://www.chemspider.com/Chemical-Structure.10184012.html (accessed 04:57, Apr 27, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 279.90 (Adapted Stein & Brown method) Melting Pt (deg C): 78.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00173 (Modified Grain method) Subcooled liquid VP: 0.00563 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): 3.288 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.376 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.077E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -3.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5634 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5737 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7790 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1879 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6009 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): 0.751 Pa (0.00563 mm Hg) Log Koa (Koawin est ): 7.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4E-006 Octanol/air (Koa) model: 8.18E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000144 Mackay model : 0.00032 Octanol/air (Koa) model: 0.000654 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.8969 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 19.4929 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 7.172 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 6.585 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.012513 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec [Trans-] Half-Life = 91.588 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 45.794 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000232 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 545.8 Log Koc: 2.737 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.837E+009 L/mol-sec Ka Half-Life at pH 7: 0.004 seconds Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.521 (BCF = 331.7) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 1.11E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 93.13 hours (3.88 days) Half-Life from Model Lake : 1161 hours (48.38 days) Removal In Wastewater Treatment: Total removal: 39.18 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.42 percent Total to Air: 0.37 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.136 14.2 1000 Water 5.89 4.32e+003 1000 Soil 89.9 8.64e+003 1000 Sediment 4.04 3.89e+004 0 Persistence Time: 4.51e+003 hr
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