Try beta.chemspider
6-Amino-3-propyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CCCc1c2c(n[nH]1)OC(=C(C2c3cc(c(c(c3)OC)OC)OC)C#N)N
InChI=1S/C19H22N4O4/c1-5-6-12-16-15(11(9-20)18(21)27-19(16)23-22-12)10-7-13(24-2)17(26-4)14(8-10)25-3/h7-8,15H,5-6,21H2,1-4H3,(H,22,23)
UYUNBALQRCFOJG-UHFFFAOYSA-N
CSID:2406793, http://www.chemspider.com/Chemical-Structure.2406793.html (accessed 19:57, Apr 29, 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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.39 (Adapted Stein & Brown method) Melting Pt (deg C): 238.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.23E-012 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 1017 log Kow used: 1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 232.53 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 : 2.59E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.506E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (KowWin est) Log Kaw used: -13.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.615 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6690 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9405 (months ) Biowin4 (Primary Survey Model) : 3.4628 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4981 Biowin6 (MITI Non-Linear Model): 0.1148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0391 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): 1.41E-007 Pa (1.06E-009 mm Hg) Log Koa (Koawin est ): 15.615 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.2 Octanol/air (Koa) model: 1.01E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 238.4537 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.538 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 : 3.049E+004 Log Koc: 4.484 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 = 0.566 (BCF = 3.678) log Kow used: 1.64 (estimated) Volatilization from Water: Henry LC: 2.59E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.351E+012 hours (1.813E+011 days) Half-Life from Model Lake : 4.746E+013 hours (1.978E+012 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 2.97e-006 1.06 1000 Water 31.4 1.44e+003 1000 Soil 68.5 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.59e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight