6-Amino-3-(2-methyl-2-propanyl)-4-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CCCC1c2c([nH]nc2OC(=C1C#N)N)C(C)(C)C
InChI=1S/C14H20N4O/c1-5-6-8-9(7-15)12(16)19-13-10(8)11(17-18-13)14(2,3)4/h8H,5-6,16H2,1-4H3,(H,17,18)
QTTHRHXOTSDFHQ-UHFFFAOYSA-N
CSID:574644, http://www.chemspider.com/Chemical-Structure.574644.html (accessed 22:21, Apr 19, 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.10 (Adapted Stein & Brown method) Melting Pt (deg C): 182.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-008 (Modified Grain method) Subcooled liquid VP: 1.15E-006 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): 1299 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7475.2 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 : 4.82E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.962E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -8.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0871 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2208 (months ) Biowin4 (Primary Survey Model) : 3.3054 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3961 Biowin6 (MITI Non-Linear Model): 0.1072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5095 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): 0.000153 Pa (1.15E-006 mm Hg) Log Koa (Koawin est ): 10.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0196 Octanol/air (Koa) model: 0.0237 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.414 Mackay model : 0.61 Octanol/air (Koa) model: 0.655 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.1772 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.754 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): 0.512 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 792.9 Log Koc: 2.899 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 = 1.054 (BCF = 11.33) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 4.82E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.96E+007 hours (8.166E+005 days) Half-Life from Model Lake : 2.138E+008 hours (8.909E+006 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 0.000588 3.39 1000 Water 17.8 1.44e+003 1000 Soil 82.1 2.88e+003 1000 Sediment 0.104 1.3e+004 0 Persistence Time: 2.16e+003 hr
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