Try beta.chemspider
6'-Amino-3'-butyl-1-methyl-2-oxo-1,2-dihydro-2'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CCCCc1c2c(n[nH]1)OC(=C(C23c4ccccc4N(C3=O)C)C#N)N
InChI=1S/C19H19N5O2/c1-3-4-8-13-15-17(23-22-13)26-16(21)12(10-20)19(15)11-7-5-6-9-14(11)24(2)18(19)25/h5-7,9H,3-4,8,21H2,1-2H3,(H,22,23)
LWVIXJTXQWBNPB-UHFFFAOYSA-N
CSID:3417926, http://www.chemspider.com/Chemical-Structure.3417926.html (accessed 18:40, May 3, 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) = 0.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.93 (Adapted Stein & Brown method) Melting Pt (deg C): 254.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-013 (Modified Grain method) Subcooled liquid VP: 1.43E-010 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): 560 log Kow used: 0.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8546.6 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 : 1.30E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.744E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.92 (KowWin est) Log Kaw used: -15.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3633 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2682 (weeks-months) Biowin4 (Primary Survey Model) : 3.6514 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2439 Biowin6 (MITI Non-Linear Model): 0.0230 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6391 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-008 Pa (1.43E-010 mm Hg) Log Koa (Koawin est ): 16.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 157 Octanol/air (Koa) model: 3.85E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.8912 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.477 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1375 Log Koc: 3.138 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 = 0.500 (BCF = 3.162) log Kow used: 0.92 (estimated) Volatilization from Water: Henry LC: 1.3E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.418E+013 hours (3.508E+012 days) Half-Life from Model Lake : 9.184E+014 hours (3.827E+013 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 1.82e-006 2.94 1000 Water 41.5 900 1000 Soil 58.4 1.8e+003 1000 Sediment 0.0862 8.1e+003 0 Persistence Time: 1.04e+003 hr
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