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2-Amino-1'-benzyl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrospiro[chromene-4,4'-piperidine]-3-carbonitrile
CC1(CC2=C(C(=O)C1)C3(CCN(CC3)Cc4ccccc4)C(=C(O2)N)C#N)C
InChI=1S/C23H27N3O2/c1-22(2)12-18(27)20-19(13-22)28-21(25)17(14-24)23(20)8-10-26(11-9-23)15-16-6-4-3-5-7-16/h3-7H,8-13,15,25H2,1-2H3
FOQXXUFWUPZUPE-UHFFFAOYSA-N
CSID:569986, http://www.chemspider.com/Chemical-Structure.569986.html (accessed 11:52, Apr 26, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.60 (Adapted Stein & Brown method) Melting Pt (deg C): 224.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.8E-011 (Modified Grain method) Subcooled liquid VP: 6.51E-009 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): 93.64 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8920.4 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 : 8.40E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.546E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -12.464 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.274 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2431 Biowin2 (Non-Linear Model) : 0.0127 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6188 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6592 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0318 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5246 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): 8.68E-007 Pa (6.51E-009 mm Hg) Log Koa (Koawin est ): 15.274 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.46 Octanol/air (Koa) model: 461 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 236.6304 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.542 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.146250 E-17 cm3/molecule-sec Half-Life = 1.000 Days (at 7E11 mol/cm3) Half-Life = 23.995 Hrs Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9718 Log Koc: 3.988 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 = 1.461 (BCF = 28.88) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 8.4E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.354E+011 hours (5.643E+009 days) Half-Life from Model Lake : 1.477E+012 hours (6.156E+010 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 3.95e-006 1.04 1000 Water 8.35 4.32e+003 1000 Soil 91.5 8.64e+003 1000 Sediment 0.148 3.89e+004 0 Persistence Time: 5.87e+003 hr
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