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6'-Amino-1-benzyl-3'-isopropyl-2'H-spiro[piperidine-4,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CC(C)c1c2c(n[nH]1)OC(=C(C23CCN(CC3)Cc4ccccc4)C#N)N
InChI=1S/C21H25N5O/c1-14(2)18-17-20(25-24-18)27-19(23)16(12-22)21(17)8-10-26(11-9-21)13-15-6-4-3-5-7-15/h3-7,14H,8-11,13,23H2,1-2H3,(H,24,25)
YVGRIPYLOKTUSJ-UHFFFAOYSA-N
CSID:896519, http://www.chemspider.com/Chemical-Structure.896519.html (accessed 10:58, May 22, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.36 (Adapted Stein & Brown method) Melting Pt (deg C): 236.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.53E-012 (Modified Grain method) Subcooled liquid VP: 1.43E-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): 174.9 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4166.9 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 : 6.41E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.059E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -13.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.172 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9608 Biowin2 (Non-Linear Model) : 0.9863 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7601 (months ) Biowin4 (Primary Survey Model) : 2.8735 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0308 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2046 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): 1.91E-007 Pa (1.43E-009 mm Hg) Log Koa (Koawin est ): 16.172 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.7 Octanol/air (Koa) model: 3.65E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.5600 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.740 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.043750 E-17 cm3/molecule-sec Half-Life = 26.194 Days (at 7E11 mol/cm3) 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 : 5.418E+004 Log Koc: 4.734 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 = 1.293 (BCF = 19.64) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 6.41E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.741E+012 hours (7.256E+010 days) Half-Life from Model Lake : 1.9E+013 hours (7.915E+011 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 3.5e-006 1.48 1000 Water 13.7 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 0.139 1.3e+004 0 Persistence Time: 2.44e+003 hr
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