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6-Amino-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(2-naphthyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
Cc1c2c(n(n1)c3ccc4ccccc4c3)OC(=C(C2c5ccc6c(c5)OCO6)C#N)N
InChI=1S/C25H18N4O3/c1-14-22-23(17-7-9-20-21(11-17)31-13-30-20)19(12-26)24(27)32-25(22)29(28-14)18-8-6-15-4-2-3-5-16(15)10-18/h2-11,23H,13,27H2,1H3
OEXMSLOXYIZWKA-UHFFFAOYSA-N
CSID:2226399, http://www.chemspider.com/Chemical-Structure.2226399.html (accessed 04:50, May 15, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.25 (Adapted Stein & Brown method) Melting Pt (deg C): 276.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-014 (Modified Grain method) Subcooled liquid VP: 8.26E-012 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): 0.03595 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.99177 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.159E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -16.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.056 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0199 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9583 (months ) Biowin4 (Primary Survey Model) : 2.9781 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4875 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3366 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): 1.1E-009 Pa (8.26E-012 mm Hg) Log Koa (Koawin est ): 20.056 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.72E+003 Octanol/air (Koa) model: 2.79E+007 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 = 398.9792 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.302 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.095000 E-17 cm3/molecule-sec Half-Life = 0.081 Days (at 7E11 mol/cm3) Half-Life = 1.951 Hrs 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 : 3.191E+004 Log Koc: 4.504 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 = 2.385 (BCF = 242.9) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 2.2E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.463E+014 hours (2.276E+013 days) Half-Life from Model Lake : 5.96E+015 hours (2.483E+014 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 2.16e-006 0.484 1000 Water 8.48 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.61 1.3e+004 0 Persistence Time: 2.93e+003 hr
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