Try beta.chemspider
- Double-bond stereo
(2E)-1-(5-Chloro-2-hydroxyphenyl)-3-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)-2-propen-1-one
c1cc2c(cc1/C=C/C(=O)c3cc(ccc3O)Cl)OCCCCO2
InChI=1S/C19H17ClO4/c20-14-5-7-17(22)15(12-14)16(21)6-3-13-4-8-18-19(11-13)24-10-2-1-9-23-18/h3-8,11-12,22H,1-2,9-10H2/b6-3+
PACCMRMDMSUUEP-ZZXKWVIFSA-N
CSID:4870906, http://www.chemspider.com/Chemical-Structure.4870906.html (accessed 07:15, Jul 9, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.23 (Adapted Stein & Brown method) Melting Pt (deg C): 196.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.98E-010 (Modified Grain method) Subcooled liquid VP: 3.16E-008 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): 5.995 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4352.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.769E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -6.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.108 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1711 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2472 (months ) Biowin4 (Primary Survey Model) : 3.1829 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0120 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5258 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): 4.21E-006 Pa (3.16E-008 mm Hg) Log Koa (Koawin est ): 11.108 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.712 Octanol/air (Koa) model: 0.0315 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 0.716 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 246.9688 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.520 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.360000 E-17 cm3/molecule-sec Half-Life = 0.214 Days (at 7E11 mol/cm3) Half-Life = 5.131 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 652.3 Log Koc: 2.814 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 = 1.729 (BCF = 53.58) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 3.39E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.207E+005 hours (1.336E+004 days) Half-Life from Model Lake : 3.499E+006 hours (1.458E+005 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 0.0216 0.864 1000 Water 12.4 1.44e+003 1000 Soil 80.8 2.88e+003 1000 Sediment 6.79 1.3e+004 0 Persistence Time: 1.79e+003 hr
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