Try beta.chemspider
5-(2-Furyl)-2-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]thieno[2,3-d]pyrimidin-4(1H)-one
CC1c2cccn2CCN1Cc3[nH]c(=O)c4c(csc4n3)c5ccco5
InChI=1S/C19H18N4O2S/c1-12-14-4-2-6-22(14)7-8-23(12)10-16-20-18(24)17-13(11-26-19(17)21-16)15-5-3-9-25-15/h2-6,9,11-12H,7-8,10H2,1H3,(H,20,21,24)
TUGJFHRKCAMPIL-UHFFFAOYSA-N
CSID:10935017, http://www.chemspider.com/Chemical-Structure.10935017.html (accessed 18:56, Jun 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.16 (Adapted Stein & Brown method) Melting Pt (deg C): 278.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.73E-015 (Modified Grain method) Subcooled liquid VP: 6.13E-012 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): 7.348 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 727.02 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 : 1.70E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.385E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -15.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5780 Biowin2 (Non-Linear Model) : 0.1511 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0804 (months ) Biowin4 (Primary Survey Model) : 3.2365 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1992 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7352 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): 8.17E-010 Pa (6.13E-012 mm Hg) Log Koa (Koawin est ): 18.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.67E+003 Octanol/air (Koa) model: 7.21E+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 = 312.2262 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.665 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 4.8E+005 Log Koc: 5.681 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 = 1.848 (BCF = 70.5) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 1.7E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.593E+013 hours (2.747E+012 days) Half-Life from Model Lake : 7.192E+014 hours (2.997E+013 days) Removal In Wastewater Treatment: Total removal: 9.38 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.23 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 2.39e-005 0.822 1000 Water 9.62 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.513 1.3e+004 0 Persistence Time: 2.78e+003 hr
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