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6'-Amino-3'-(methoxymethyl)-4-(2-methyl-2-propanyl)-2'H-spiro[cyclohexane-1,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CC(C)(C)C1CCC2(CC1)c3c([nH]nc3OC(=C2C#N)N)COC
InChI=1S/C18H26N4O2/c1-17(2,3)11-5-7-18(8-6-11)12(9-19)15(20)24-16-14(18)13(10-23-4)21-22-16/h11H,5-8,10,20H2,1-4H3,(H,21,22)
WWXIPWIXJOJJBG-UHFFFAOYSA-N
CSID:817961, http://www.chemspider.com/Chemical-Structure.817961.html (accessed 21:58, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.54 (Adapted Stein & Brown method) Melting Pt (deg C): 208.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-010 (Modified Grain method) Subcooled liquid VP: 4.49E-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): 196.5 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7728.3 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 : 5.82E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.120E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -10.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4678 Biowin2 (Non-Linear Model) : 0.3642 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9200 (months ) Biowin4 (Primary Survey Model) : 3.1096 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2033 Biowin6 (MITI Non-Linear Model): 0.0136 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5005 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): 5.99E-006 Pa (4.49E-008 mm Hg) Log Koa (Koawin est ): 13.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.501 Octanol/air (Koa) model: 5.94 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.948 Mackay model : 0.976 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.8511 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.531 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): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 849.6 Log Koc: 2.929 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 = 1.427 (BCF = 26.73) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 5.82E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.829E+009 hours (7.619E+007 days) Half-Life from Model Lake : 1.995E+010 hours (8.312E+008 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 8.74e-005 3.05 1000 Water 12.2 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 0.177 1.3e+004 0 Persistence Time: 2.55e+003 hr
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