Try beta.chemspider
- Double-bond stereo
- 5 of 6 defined stereocentres
(1S,2R,4S,6R,7S)-6-Bromo-4-[(1S)-1-bromopropyl]-2-[(2Z)-2-penten-4-yn-1-yl]-3,8-dioxabicyclo[5.1.1]nonane
CCC([C@@H]1C[C@H]([C@@H]2C[C@H](O2)[C@H](O1)C/C=C\C#C)Br)Br
InChI=1S/C15H20Br2O2/c1-3-5-6-7-12-15-9-14(19-15)11(17)8-13(18-12)10(16)4-2/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10?,11-,12-,13+,14+,15+/m1/s1
QVSXXUNREJZJAN-WDAGUQPRSA-N
CSID:4945579, http://www.chemspider.com/Chemical-Structure.4945579.html (accessed 15:03, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.81 (Adapted Stein & Brown method) Melting Pt (deg C): 130.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.39E-006 (Modified Grain method) Subcooled liquid VP: 6.08E-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): 1.641 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3829 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.695E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -6.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2262 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3732 (weeks-months) Biowin4 (Primary Survey Model) : 3.3333 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0954 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6565 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): 0.00811 Pa (6.08E-005 mm Hg) Log Koa (Koawin est ): 10.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00037 Octanol/air (Koa) model: 0.00359 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0132 Mackay model : 0.0288 Octanol/air (Koa) model: 0.223 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.9108 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 105.7908 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.338 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.213 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.571750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.004 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.005 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.021 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 913.7 Log Koc: 2.961 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 = 2.293 (BCF = 196.4) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 1.3E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.919E+004 hours (3716 days) Half-Life from Model Lake : 9.731E+005 hours (4.055E+004 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 0.0504 2.53 1000 Water 14 900 1000 Soil 83.4 1.8e+003 1000 Sediment 2.55 8.1e+003 0 Persistence Time: 1.4e+003 hr
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