Try beta.chemspider
6-Amino-4-(3-ethoxy-4-isopropoxyphenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CCCc1c2c(n[nH]1)OC(=C(C2c3ccc(c(c3)OCC)OC(C)C)C#N)N
InChI=1S/C21H26N4O3/c1-5-7-15-19-18(14(11-22)20(23)28-21(19)25-24-15)13-8-9-16(27-12(3)4)17(10-13)26-6-2/h8-10,12,18H,5-7,23H2,1-4H3,(H,24,25)
GKXCJRLQLFDNDJ-UHFFFAOYSA-N
CSID:2406787, http://www.chemspider.com/Chemical-Structure.2406787.html (accessed 20:44, Apr 24, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.55 (Adapted Stein & Brown method) Melting Pt (deg C): 240.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.87E-012 (Modified Grain method) Subcooled liquid VP: 8.27E-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): 42.05 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.94 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 : 1.03E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.632E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -12.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.556 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5314 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9720 (months ) Biowin4 (Primary Survey Model) : 3.3683 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2739 Biowin6 (MITI Non-Linear Model): 0.0369 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6258 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-007 Pa (8.27E-010 mm Hg) Log Koa (Koawin est ): 15.556 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27.2 Octanol/air (Koa) model: 883 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.4375 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.955 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.019E+004 Log Koc: 4.701 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 = 1.747 (BCF = 55.8) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 1.03E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.112E+011 hours (4.632E+009 days) Half-Life from Model Lake : 1.213E+012 hours (5.053E+010 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 8.8e-005 1.87 1000 Water 10 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.387 1.3e+004 0 Persistence Time: 2.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight