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2-Methyl-2-propanyl 6'-amino-5'-cyano-3'-(methoxymethyl)-1H,2'H-spiro[piperidine-4,4'-pyrano[2,3-c]pyrazole]-1-carboxylate
CC(C)(C)OC(=O)N1CCC2(CC1)c3c([nH]nc3OC(=C2C#N)N)COC
InChI=1S/C18H25N5O4/c1-17(2,3)27-16(24)23-7-5-18(6-8-23)11(9-19)14(20)26-15-13(18)12(10-25-4)21-22-15/h5-8,10,20H2,1-4H3,(H,21,22)
DGYYTNLOIYWRSM-UHFFFAOYSA-N
CSID:2408311, http://www.chemspider.com/Chemical-Structure.2408311.html (accessed 17:09, Apr 25, 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) = 0.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.64 (Adapted Stein & Brown method) Melting Pt (deg C): 228.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-011 (Modified Grain method) Subcooled liquid VP: 3.61E-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): 4128 log Kow used: 0.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2672e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.44E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.800E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.90 (KowWin est) Log Kaw used: -16.580 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5259 Biowin2 (Non-Linear Model) : 0.4535 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7738 (months ) Biowin4 (Primary Survey Model) : 3.2383 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0135 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5400 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): 4.81E-007 Pa (3.61E-009 mm Hg) Log Koa (Koawin est ): 17.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.23 Octanol/air (Koa) model: 7.41E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.3472 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.318 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 246.4 Log Koc: 2.392 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.520E-013 L/mol-sec Kb Half-Life at pH 8: 6.240E+010 years Kb Half-Life at pH 7: 6.240E+011 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.90 (estimated) Volatilization from Water: Henry LC: 6.44E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.762E+015 hours (7.34E+013 days) Half-Life from Model Lake : 1.922E+016 hours (8.007E+014 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 2.59e-009 2.63 1000 Water 44.4 1.44e+003 1000 Soil 55.5 2.88e+003 1000 Sediment 0.0931 1.3e+004 0 Persistence Time: 1.26e+003 hr
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