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6-Amino-3-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
Cc1c2c([nH]n1)OC(=C(C2c3cc(c(c(c3)OC)OC)OC)C#N)N
InChI=1S/C17H18N4O4/c1-8-13-14(10(7-18)16(19)25-17(13)21-20-8)9-5-11(22-2)15(24-4)12(6-9)23-3/h5-6,14H,19H2,1-4H3,(H,20,21)
CGZVPAKAARMFOV-UHFFFAOYSA-N
CSID:2392281, http://www.chemspider.com/Chemical-Structure.2392281.html (accessed 00:49, Jul 6, 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) = 0.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.18 (Adapted Stein & Brown method) Melting Pt (deg C): 227.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-011 (Modified Grain method) Subcooled liquid VP: 4.17E-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): 1.038e+004 log Kow used: 0.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2548.7 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 : 1.47E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.211E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.66 (KowWin est) Log Kaw used: -14.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6824 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0025 (months ) Biowin4 (Primary Survey Model) : 3.5033 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6289 Biowin6 (MITI Non-Linear Model): 0.2228 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8427 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): 5.56E-007 Pa (4.17E-009 mm Hg) Log Koa (Koawin est ): 14.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.4 Octanol/air (Koa) model: 187 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 236.1248 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.544 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.284375 E-17 cm3/molecule-sec Half-Life = 4.030 Days (at 7E11 mol/cm3) Half-Life = 96.717 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8555 Log Koc: 3.932 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: 0.66 (estimated) Volatilization from Water: Henry LC: 1.47E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.369E+012 hours (3.071E+011 days) Half-Life from Model Lake : 8.039E+013 hours (3.35E+012 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 5.25e-007 1.08 1000 Water 46.4 1.44e+003 1000 Soil 53.5 2.88e+003 1000 Sediment 0.0943 1.3e+004 0 Persistence Time: 1.23e+003 hr
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