Try beta.chemspider
9-(3-Hydroxypropyl)-3-(4-methoxyphenyl)-2-(trifluoromethyl)-9,10-dihydro-4H,8H-chromeno[8,7-e][1,3]oxazin-4-one
COc1ccc(cc1)c2c(=O)c3ccc4c(c3oc2C(F)(F)F)CN(CO4)CCCO
InChI=1S/C22H20F3NO5/c1-29-14-5-3-13(4-6-14)18-19(28)15-7-8-17-16(11-26(12-30-17)9-2-10-27)20(15)31-21(18)22(23,24)25/h3-8,27H,2,9-12H2,1H3
MTPITGWUPJOODW-UHFFFAOYSA-N
CSID:21372426, http://www.chemspider.com/Chemical-Structure.21372426.html (accessed 19:17, May 17, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.09 (Adapted Stein & Brown method) Melting Pt (deg C): 222.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-013 (Modified Grain method) Subcooled liquid VP: 3.93E-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): 9.674 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6396 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.771E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -13.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.676 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3759 Biowin2 (Non-Linear Model) : 0.0252 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4324 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9957 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4107 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6654 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): 5.24E-009 Pa (3.93E-011 mm Hg) Log Koa (Koawin est ): 17.676 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 573 Octanol/air (Koa) model: 1.16E+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 = 308.0196 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.002 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 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 : 1.209E+004 Log Koc: 4.082 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 = 0.774 (BCF = 5.946) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 3.65E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.347E+012 hours (1.395E+011 days) Half-Life from Model Lake : 3.651E+013 hours (1.521E+012 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 2.06e-005 0.632 1000 Water 4.23 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.21 3.89e+004 0 Persistence Time: 7.96e+003 hr
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