Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(2S,2'R,4S,4'S,5R,5'R)-4-Bromo-4'-chloro-5-ethyl-5'-[(2Z)-2-penten-4-yn-1-yl]octahydro-2,2'-bifuran
Cl[C@H]1C[C@@H](O[C@@H]1C/C=C\C#C)[C@@H]2C[C@H](Br)[C@@H](CC)O2
InChI=1S/C15H20BrClO2/c1-3-5-6-7-13-11(17)9-15(19-13)14-8-10(16)12(4-2)18-14/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11-,12+,13+,14-,15+/m0/s1
UEYIDOJUVGQGFO-QGWUDCLISA-N
CSID:10474380, http://www.chemspider.com/Chemical-Structure.10474380.html (accessed 17:55, Jun 29, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.63 (Adapted Stein & Brown method) Melting Pt (deg C): 126.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.09E-006 (Modified Grain method) Subcooled liquid VP: 4.25E-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): 1.865 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.1284 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.98E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.003E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -5.789 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.929 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2703 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2693 (weeks-months) Biowin4 (Primary Survey Model) : 3.2614 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0043 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4880 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): 0.00567 Pa (4.25E-005 mm Hg) Log Koa (Koawin est ): 9.929 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000529 Octanol/air (Koa) model: 0.00208 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0188 Mackay model : 0.0406 Octanol/air (Koa) model: 0.143 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.9733 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 104.8533 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.351 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.224 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): 0.0297 (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 = 2.488 (BCF = 307.4) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 3.98E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.743E+004 hours (1143 days) Half-Life from Model Lake : 2.994E+005 hours (1.248E+004 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.0771 2.56 1000 Water 15.1 900 1000 Soil 79.9 1.8e+003 1000 Sediment 4.93 8.1e+003 0 Persistence Time: 1.26e+003 hr
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