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6-Amino-5-[2-(3,4-dimethoxyphenyl)ethyl]-7-(phenylsulfonyl)-5H-pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
COc1ccc(cc1OC)CCn2c(c(c3c2nc(c(n3)C#N)C#N)S(=O)(=O)c4ccccc4)N
InChI=1S/C24H20N6O4S/c1-33-19-9-8-15(12-20(19)34-2)10-11-30-23(27)22(35(31,32)16-6-4-3-5-7-16)21-24(30)29-18(14-26)17(13-25)28-21/h3-9,12H,10-11,27H2,1-2H3
KEMZQXKJYNKWDE-UHFFFAOYSA-N
CSID:1310483, http://www.chemspider.com/Chemical-Structure.1310483.html (accessed 18:58, May 16, 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): 716.14 (Adapted Stein & Brown method) Melting Pt (deg C): 313.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.53E-017 (Modified Grain method) Subcooled liquid VP: 6.16E-014 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): 5.161 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26999 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.86E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.397E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -21.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.901 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3418 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6508 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9947 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3049 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1141 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): 8.21E-012 Pa (6.16E-014 mm Hg) Log Koa (Koawin est ): 23.901 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.65E+005 Octanol/air (Koa) model: 1.95E+011 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 = 57.8321 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.219 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.111E+005 Log Koc: 5.614 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 = 1.059 (BCF = 11.45) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 5.86E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.208E+020 hours (9.201E+018 days) Half-Life from Model Lake : 2.409E+021 hours (1.004E+020 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 7.35e-010 4.44 1000 Water 16.4 4.32e+003 1000 Soil 83.5 8.64e+003 1000 Sediment 0.0996 3.89e+004 0 Persistence Time: 3.89e+003 hr
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