Try beta.chemspider
N-[2-(3-Chlorophenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
c1cc(cc(c1)Cl)c2nc3cc(ccc3o2)NC(=O)c4ccc5c(c4)OCCO5
InChI=1S/C22H15ClN2O4/c23-15-3-1-2-14(10-15)22-25-17-12-16(5-7-18(17)29-22)24-21(26)13-4-6-19-20(11-13)28-9-8-27-19/h1-7,10-12H,8-9H2,(H,24,26)
KXVNHSDMSWPVNF-UHFFFAOYSA-N
CSID:1130397, http://www.chemspider.com/Chemical-Structure.1130397.html (accessed 01:05, May 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.26 (Adapted Stein & Brown method) Melting Pt (deg C): 262.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-013 (Modified Grain method) Subcooled liquid VP: 5.06E-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): 6.075 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.439 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.17E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.128E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -14.533 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.643 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1131 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0220 (months ) Biowin4 (Primary Survey Model) : 3.2814 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2469 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7772 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): 6.75E-009 Pa (5.06E-011 mm Hg) Log Koa (Koawin est ): 17.643 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 445 Octanol/air (Koa) model: 1.08E+005 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 = 247.1237 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.519 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 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 : 3.907E+004 Log Koc: 4.592 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 = 1.698 (BCF = 49.94) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 7.17E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.647E+013 hours (6.863E+011 days) Half-Life from Model Lake : 1.797E+014 hours (7.486E+012 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 1.14e-005 0.869 1000 Water 10.2 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.334 1.3e+004 0 Persistence Time: 2.72e+003 hr
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