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2-Amino-4-[2-(trifluoromethyl)phenyl]-4H-benzo[h]chromene-3-carbonitrile
c1ccc2c(c1)ccc3c2OC(=C(C3c4ccccc4C(F)(F)F)C#N)N
InChI=1S/C21H13F3N2O/c22-21(23,24)17-8-4-3-7-14(17)18-15-10-9-12-5-1-2-6-13(12)19(15)27-20(26)16(18)11-25/h1-10,18H,26H2
JYXSXASIAAIYDH-UHFFFAOYSA-N
CSID:2121234, http://www.chemspider.com/Chemical-Structure.2121234.html (accessed 01:23, Apr 30, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.00 (Adapted Stein & Brown method) Melting Pt (deg C): 206.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.49E-010 (Modified Grain method) Subcooled liquid VP: 6.19E-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): 18.67 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25195 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.97E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.934E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -7.487 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.197 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7001 Biowin2 (Non-Linear Model) : 0.6718 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6857 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0315 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0470 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1557 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): 8.25E-006 Pa (6.19E-008 mm Hg) Log Koa (Koawin est ): 11.197 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.363 Octanol/air (Koa) model: 0.0386 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.929 Mackay model : 0.967 Octanol/air (Koa) model: 0.756 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.1557 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.017 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.284375 E-17 cm3/molecule-sec Half-Life = 4.030 Days (at 7E11 mol/cm3) Half-Life = 96.717 Hrs Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.001E+006 Log Koc: 6.000 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 = 2.153 (BCF = 142.4) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 7.97E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.406E+006 hours (5.859E+004 days) Half-Life from Model Lake : 1.534E+007 hours (6.391E+005 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 0.0114 1.99 1000 Water 5.8 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 1.13 3.89e+004 0 Persistence Time: 5.46e+003 hr
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