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2-Amino-4-{2-[(4-fluorobenzyl)oxy]phenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CC1(CC2=C(C(C(=C(O2)N)C#N)c3ccccc3OCc4ccc(cc4)F)C(=O)C1)C
InChI=1S/C25H23FN2O3/c1-25(2)11-19(29)23-21(12-25)31-24(28)18(13-27)22(23)17-5-3-4-6-20(17)30-14-15-7-9-16(26)10-8-15/h3-10,22H,11-12,14,28H2,1-2H3
IZWGYTYFDIKNKH-UHFFFAOYSA-N
CSID:2218756, http://www.chemspider.com/Chemical-Structure.2218756.html (accessed 05:51, Jul 6, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.81 (Adapted Stein & Brown method) Melting Pt (deg C): 239.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-012 (Modified Grain method) Subcooled liquid VP: 9.73E-010 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): 2.96 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.073 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.16E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.780E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -11.427 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.697 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1387 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4333 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0587 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0121 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0433 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): 1.3E-007 Pa (9.73E-010 mm Hg) Log Koa (Koawin est ): 15.697 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.1 Octanol/air (Koa) model: 1.22E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.3954 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.758 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.450625 E-17 cm3/molecule-sec Half-Life = 0.154 Days (at 7E11 mol/cm3) Half-Life = 3.691 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.049E+004 Log Koc: 4.484 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 = 2.585 (BCF = 384.2) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 9.16E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.308E+010 hours (5.448E+008 days) Half-Life from Model Lake : 1.426E+011 hours (5.943E+009 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.000213 1.07 1000 Water 3.84 4.32e+003 1000 Soil 92.8 8.64e+003 1000 Sediment 3.31 3.89e+004 0 Persistence Time: 8.22e+003 hr
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