2-Amino-4-cyclohexyl-5-oxo-7-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
c1ccc(cc1)C2CC3=C(C(C(=C(O3)N)C#N)C4CCCCC4)C(=O)C2
InChI=1S/C22H24N2O2/c23-13-17-20(15-9-5-2-6-10-15)21-18(25)11-16(12-19(21)26-22(17)24)14-7-3-1-4-8-14/h1,3-4,7-8,15-16,20H,2,5-6,9-12,24H2
UTMRMZKAQQUIPH-UHFFFAOYSA-N
CSID:2125308, http://www.chemspider.com/Chemical-Structure.2125308.html (accessed 21:56, Apr 19, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.38 (Adapted Stein & Brown method) Melting Pt (deg C): 216.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-010 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 11.2 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 233.97 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 : 2.25E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.813E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -9.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.126 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8847 Biowin2 (Non-Linear Model) : 0.9096 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2872 (weeks-months) Biowin4 (Primary Survey Model) : 3.2275 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0940 Biowin6 (MITI Non-Linear Model): 0.0100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7373 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): 2.12E-006 Pa (1.59E-008 mm Hg) Log Koa (Koawin est ): 13.126 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42 Octanol/air (Koa) model: 3.28 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.5641 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.804 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): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.024E+004 Log Koc: 4.010 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 = 2.451 (BCF = 282.7) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 2.25E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.857E+007 hours (2.024E+006 days) Half-Life from Model Lake : 5.299E+008 hours (2.208E+007 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.0101 1.12 1000 Water 12.1 900 1000 Soil 84.4 1.8e+003 1000 Sediment 3.52 8.1e+003 0 Persistence Time: 1.65e+003 hr
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