Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(4R,5R)-4-(2,2-Dibromovinyl)-2,2-dimethyl-5-[(2E,4E)-5-phenyl-2,4-pentadien-2-yl]-1,3-dioxolane
Br/C(Br)=C\[C@H]2OC(O[C@@H]2/C(=C/C=C/c1ccccc1)C)(C)C
InChI=1S/C18H20Br2O2/c1-13(8-7-11-14-9-5-4-6-10-14)17-15(12-16(19)20)21-18(2,3)22-17/h4-12,15,17H,1-3H3/b11-7+,13-8+/t15-,17-/m1/s1
FVJQTHMFGNHTER-UDEKPWKTSA-N
CSID:9081329, http://www.chemspider.com/Chemical-Structure.9081329.html (accessed 04:07, Jun 1, 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) = 6.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.09 (Adapted Stein & Brown method) Melting Pt (deg C): 157.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.46E-008 (Modified Grain method) Subcooled liquid VP: 1.91E-006 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): 0.00688 log Kow used: 6.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23214 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.928E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.41 (KowWin est) Log Kaw used: -5.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.420 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2992 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1034 (months ) Biowin4 (Primary Survey Model) : 3.1327 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2056 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0074 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): 0.000255 Pa (1.91E-006 mm Hg) Log Koa (Koawin est ): 11.420 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0118 Octanol/air (Koa) model: 0.0646 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.298 Mackay model : 0.485 Octanol/air (Koa) model: 0.838 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.4270 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.590 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 410.692291 E-17 cm3/molecule-sec Half-Life = 0.003 Days (at 7E11 mol/cm3) Half-Life = 4.018 Min Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4071 Log Koc: 3.610 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 = 4.235 (BCF = 1.716e+004) log Kow used: 6.41 (estimated) Volatilization from Water: Henry LC: 2.39E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5071 hours (211.3 days) Half-Life from Model Lake : 5.549E+004 hours (2312 days) Removal In Wastewater Treatment: Total removal: 93.30 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.52 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 0.000719 0.0634 1000 Water 2.09 1.44e+003 1000 Soil 32.8 2.88e+003 1000 Sediment 65.1 1.3e+004 0 Persistence Time: 4.23e+003 hr
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