Try beta.chemspider
7-Benzyl-2-[4-(diethylamino)phenyl]-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one
CCN(CC)c1ccc(cc1)C2Nc3c(c4c(s3)CN(CC4)Cc5ccccc5)C(=O)N2
InChI=1S/C26H30N4OS/c1-3-30(4-2)20-12-10-19(11-13-20)24-27-25(31)23-21-14-15-29(16-18-8-6-5-7-9-18)17-22(21)32-26(23)28-24/h5-13,24,28H,3-4,14-17H2,1-2H3,(H,27,31)
TWKNAOBWHJRTBP-UHFFFAOYSA-N
CSID:3059713, http://www.chemspider.com/Chemical-Structure.3059713.html (accessed 02:58, May 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.33 (Adapted Stein & Brown method) Melting Pt (deg C): 280.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.13E-015 (Modified Grain method) Subcooled liquid VP: 4.76E-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): 0.2522 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2796 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 : 1.05E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.661E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -15.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.807 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2836 Biowin2 (Non-Linear Model) : 0.0098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4606 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6608 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8008 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1306 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): 6.35E-010 Pa (4.76E-012 mm Hg) Log Koa (Koawin est ): 19.807 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.73E+003 Octanol/air (Koa) model: 1.57E+007 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 = 392.3844 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.626 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 : 1.264E+006 Log Koc: 6.102 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 = 2.720 (BCF = 524.5) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 1.05E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.178E+014 hours (4.91E+012 days) Half-Life from Model Lake : 1.286E+015 hours (5.356E+013 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 6.31e-006 0.654 1000 Water 3.64 4.32e+003 1000 Soil 91.6 8.64e+003 1000 Sediment 4.79 3.89e+004 0 Persistence Time: 8.51e+003 hr
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