Try beta.chemspider
- 1 of 1 defined stereocentres
(5S)-5-(4-Bromophenyl)-4-[(4-chlorophenyl)(hydroxy)methylene]dihydro-2,3-furandione
O=C2C(=C(O)c1ccc(Cl)cc1)[C@@H](OC2=O)c3ccc(Br)cc3
InChI=1S/C17H10BrClO4/c18-11-5-1-10(2-6-11)16-13(15(21)17(22)23-16)14(20)9-3-7-12(19)8-4-9/h1-8,16,20H/t16-/m0/s1
ZJNGITPWVSGOSK-INIZCTEOSA-N
CSID:5375280, http://www.chemspider.com/Chemical-Structure.5375280.html (accessed 15:29, Jul 4, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.18 (Adapted Stein & Brown method) Melting Pt (deg C): 228.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-013 (Modified Grain method) Subcooled liquid VP: 1.67E-011 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): 0.2753 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18266 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.93E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.032E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -11.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.395 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6003 Biowin2 (Non-Linear Model) : 0.2541 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2869 (weeks-months) Biowin4 (Primary Survey Model) : 3.3194 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2749 Biowin6 (MITI Non-Linear Model): 0.0531 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0081 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): 2.23E-009 Pa (1.67E-011 mm Hg) Log Koa (Koawin est ): 16.395 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E+003 Octanol/air (Koa) model: 6.1E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.3932 E-12 cm3/molecule-sec Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.958 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 344.1 Log Koc: 2.537 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 = 2.984 (BCF = 963.3) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 5.93E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.959E+010 hours (8.162E+008 days) Half-Life from Model Lake : 2.137E+011 hours (8.904E+009 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 0.0191 1.5 1000 Water 10.6 900 1000 Soil 74.3 1.8e+003 1000 Sediment 15 8.1e+003 0 Persistence Time: 1.72e+003 hr
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