Try beta.chemspider
2-[(2-Chloro-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]-N-(3-hydroxypropyl)propanamide
CC(C(=O)NCCCO)Oc1cc2c(cc1Cl)c3c(c(=O)o2)CCCC3
InChI=1S/C19H22ClNO5/c1-11(18(23)21-7-4-8-22)25-17-10-16-14(9-15(17)20)12-5-2-3-6-13(12)19(24)26-16/h9-11,22H,2-8H2,1H3,(H,21,23)
BEMWOPSUWIBNKP-UHFFFAOYSA-N
CSID:4084648, http://www.chemspider.com/Chemical-Structure.4084648.html (accessed 23:13, Jul 8, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.02 (Adapted Stein & Brown method) Melting Pt (deg C): 250.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-015 (Modified Grain method) Subcooled liquid VP: 5.4E-013 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): 18.12 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 442.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.185E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -14.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.070 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0593 Biowin2 (Non-Linear Model) : 0.9968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3410 (weeks-months) Biowin4 (Primary Survey Model) : 3.7753 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6083 Biowin6 (MITI Non-Linear Model): 0.3530 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4898 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): 7.2E-011 Pa (5.4E-013 mm Hg) Log Koa (Koawin est ): 17.070 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.17E+004 Octanol/air (Koa) model: 2.88E+004 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 = 146.4015 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.877 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min 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 : 489.5 Log Koc: 2.690 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 = 0.771 (BCF = 5.898) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 1.17E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.753E+012 hours (4.064E+011 days) Half-Life from Model Lake : 1.064E+014 hours (4.433E+012 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 0.000835 0.0254 1000 Water 18.7 900 1000 Soil 81 1.8e+003 1000 Sediment 0.249 8.1e+003 0 Persistence Time: 1.15e+003 hr
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