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1-[3-Methyl-2-phenyl-4-(phenylethynyl)-2H-chromen-2-yl]pyrrolidine
CC1=C(c2ccccc2OC1(c3ccccc3)N4CCCC4)C#Cc5ccccc5
InChI=1S/C28H25NO/c1-22-25(19-18-23-12-4-2-5-13-23)26-16-8-9-17-27(26)30-28(22,29-20-10-11-21-29)24-14-6-3-7-15-24/h2-9,12-17H,10-11,20-21H2,1H3
VIJJZKFPOVHQCM-UHFFFAOYSA-N
CSID:3522269, http://www.chemspider.com/Chemical-Structure.3522269.html (accessed 01:55, Apr 28, 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) = 8.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.45 (Adapted Stein & Brown method) Melting Pt (deg C): 217.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-010 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 0.002932 log Kow used: 8.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014159 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.161E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.29 (KowWin est) Log Kaw used: -7.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5601 Biowin2 (Non-Linear Model) : 0.3429 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8529 (months ) Biowin4 (Primary Survey Model) : 2.9283 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0802 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8543 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): 1.88E-006 Pa (1.41E-008 mm Hg) Log Koa (Koawin est ): 15.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6 Octanol/air (Koa) model: 914 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 273.1032 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.199 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.686000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.010 Hrs Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.955E+007 Log Koc: 7.470 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 = 3.043 (BCF = 1104) log Kow used: 8.29 (estimated) Volatilization from Water: Henry LC: 1.28E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.051E+005 hours (3.771E+004 days) Half-Life from Model Lake : 9.874E+006 hours (4.114E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00616 0.64 1000 Water 1.39 1.44e+003 1000 Soil 30.4 2.88e+003 1000 Sediment 68.2 1.3e+004 0 Persistence Time: 4.74e+003 hr
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