Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(3Z,6S)-1,1-Dibromo-3-chloro-6-hydroxy-3-nonen-2-one
BrC(Br)C(=O)C(\Cl)=C\C[C@@H](O)CCC
InChI=1S/C9H13Br2ClO2/c1-2-3-6(13)4-5-7(12)8(14)9(10)11/h5-6,9,13H,2-4H2,1H3/b7-5-/t6-/m0/s1
OMEJWTQRUZYRCZ-ZHURGCMGSA-N
CSID:10480869, http://www.chemspider.com/Chemical-Structure.10480869.html (accessed 02:53, Jul 2, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.20 (Adapted Stein & Brown method) Melting Pt (deg C): 109.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.7E-007 (Modified Grain method) Subcooled liquid VP: 5.87E-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): 200.5 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 114.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.990E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -8.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.091 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5435 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4513 (weeks-months) Biowin4 (Primary Survey Model) : 3.4224 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2024 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8736 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): 0.000783 Pa (5.87E-006 mm Hg) Log Koa (Koawin est ): 11.091 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00383 Octanol/air (Koa) model: 0.0303 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.122 Mackay model : 0.235 Octanol/air (Koa) model: 0.708 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.8287 E-12 cm3/molecule-sec Half-Life = 0.347 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.163 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.162662 E-17 cm3/molecule-sec Half-Life = 7.045 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.18 Log Koc: 1.305 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 = 1.112 (BCF = 12.93) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 4.44E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.462E+007 hours (1.026E+006 days) Half-Life from Model Lake : 2.685E+008 hours (1.119E+007 days) Removal In Wastewater Treatment: Total removal: 2.73 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 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 0.000438 7.93 1000 Water 17.7 900 1000 Soil 82.2 1.8e+003 1000 Sediment 0.112 8.1e+003 0 Persistence Time: 1.59e+003 hr
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