Try beta.chemspider
N-(2,5-Dichlorophenyl)-N~2~-[5,6-dimethyl-2-(4-morpholinylmethyl)thieno[2,3-d]pyrimidin-4-yl]glycinamide
Cc1c(sc2c1c(nc(n2)CN3CCOCC3)NCC(=O)Nc4cc(ccc4Cl)Cl)C
InChI=1S/C21H23Cl2N5O2S/c1-12-13(2)31-21-19(12)20(26-17(27-21)11-28-5-7-30-8-6-28)24-10-18(29)25-16-9-14(22)3-4-15(16)23/h3-4,9H,5-8,10-11H2,1-2H3,(H,25,29)(H,24,26,27)
WOOIETIVHBWETK-UHFFFAOYSA-N
CSID:1881935, http://www.chemspider.com/Chemical-Structure.1881935.html (accessed 23:14, May 14, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.71 (Adapted Stein & Brown method) Melting Pt (deg C): 284.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-015 (Modified Grain method) Subcooled liquid VP: 2.69E-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): 2.265 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 281.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.04E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.908E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -19.686 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.756 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3129 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1220 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4862 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6390 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6375 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): 3.59E-010 Pa (2.69E-012 mm Hg) Log Koa (Koawin est ): 22.756 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36E+003 Octanol/air (Koa) model: 1.4E+010 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 = 358.8421 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.461 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 : 1.709E+004 Log Koc: 4.233 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 = 1.667 (BCF = 46.44) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 5.04E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.546E+018 hours (1.061E+017 days) Half-Life from Model Lake : 2.778E+019 hours (1.157E+018 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 7.01e-010 0.715 1000 Water 6.42 4.32e+003 1000 Soil 93.4 8.64e+003 1000 Sediment 0.216 3.89e+004 0 Persistence Time: 6.69e+003 hr
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