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N-[2-(1H-Indol-3-yl)-2-(2-thienyl)ethyl]-5,6-dimethyl-2-(1-pyrrolidinylmethyl)thieno[2,3-d]pyrimidin-4-amine
Cc1c(sc2c1c(nc(n2)CN3CCCC3)NCC(c4cccs4)c5c[nH]c6c5cccc6)C
InChI=1S/C27H29N5S2/c1-17-18(2)34-27-25(17)26(30-24(31-27)16-32-11-5-6-12-32)29-15-21(23-10-7-13-33-23)20-14-28-22-9-4-3-8-19(20)22/h3-4,7-10,13-14,21,28H,5-6,11-12,15-16H2,1-2H3,(H,29,30,31)
IGDKOZFKJGACOA-UHFFFAOYSA-N
CSID:4036377, http://www.chemspider.com/Chemical-Structure.4036377.html (accessed 15:12, Jul 4, 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) = 6.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 670.95 (Adapted Stein & Brown method) Melting Pt (deg C): 292.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-015 (Modified Grain method) Subcooled liquid VP: 9.95E-013 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): 0.001413 log Kow used: 6.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26615 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.81E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.814E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.65 (KowWin est) Log Kaw used: -17.706 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.356 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2404 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5072 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5422 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7697 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5663 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): 1.33E-010 Pa (9.95E-013 mm Hg) Log Koa (Koawin est ): 24.356 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.26E+004 Octanol/air (Koa) model: 5.57E+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 = 326.1223 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.614 Min 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 : 1.06E+008 Log Koc: 8.025 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 = 4.423 (BCF = 2.647e+004) log Kow used: 6.65 (estimated) Volatilization from Water: Henry LC: 4.81E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.688E+016 hours (1.12E+015 days) Half-Life from Model Lake : 2.932E+017 hours (1.222E+016 days) Removal In Wastewater Treatment: Total removal: 93.61 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.83 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 8.75e-008 0.787 1000 Water 0.745 4.32e+003 1000 Soil 54.7 8.64e+003 1000 Sediment 44.5 3.89e+004 0 Persistence Time: 1.44e+004 hr
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