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6-Amino-4-{4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl}-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
Cc1c2c(n[nH]1)OC(=C(C2c3ccc(c(c3)COc4cccc(c4)OC)OC)C#N)N
InChI=1S/C23H22N4O4/c1-13-20-21(18(11-24)22(25)31-23(20)27-26-13)14-7-8-19(29-3)15(9-14)12-30-17-6-4-5-16(10-17)28-2/h4-10,21H,12,25H2,1-3H3,(H,26,27)
AYSVQDPGGDNPEY-UHFFFAOYSA-N
CSID:3472541, http://www.chemspider.com/Chemical-Structure.3472541.html (accessed 03:09, May 18, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.33 (Adapted Stein & Brown method) Melting Pt (deg C): 266.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.1E-014 (Modified Grain method) Subcooled liquid VP: 2.76E-011 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): 29.25 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.441 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 : 1.19E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.148E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -15.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6461 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8343 (months ) Biowin4 (Primary Survey Model) : 3.3935 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3875 Biowin6 (MITI Non-Linear Model): 0.0479 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4378 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): 3.68E-009 Pa (2.76E-011 mm Hg) Log Koa (Koawin est ): 18.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 815 Octanol/air (Koa) model: 6.35E+005 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 = 240.9926 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.371E+005 Log Koc: 5.528 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 = 1.688 (BCF = 48.72) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 1.19E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.006E+014 hours (4.194E+012 days) Half-Life from Model Lake : 1.098E+015 hours (4.575E+013 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 3.56e-006 1.05 1000 Water 10.3 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.327 1.3e+004 0 Persistence Time: 2.72e+003 hr
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