Try beta.chemspider
2-Hydrazino-3-{3-[4-(4-methoxyphenyl)-1-piperazinyl]propyl}thieno[3,2-d]pyrimidin-4(3H)-one
COc1ccc(cc1)N2CCN(CC2)CCCn3c(=O)c4c(ccs4)nc3NN
InChI=1S/C20H26N6O2S/c1-28-16-5-3-15(4-6-16)25-12-10-24(11-13-25)8-2-9-26-19(27)18-17(7-14-29-18)22-20(26)23-21/h3-7,14H,2,8-13,21H2,1H3,(H,22,23)
PLTWYBZCIGDWRD-UHFFFAOYSA-N
CSID:5053438, http://www.chemspider.com/Chemical-Structure.5053438.html (accessed 13:46, May 17, 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) = 1.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.13 (Adapted Stein & Brown method) Melting Pt (deg C): 253.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.2E-013 (Modified Grain method) Subcooled liquid VP: 1.6E-010 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): 100.5 log Kow used: 1.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.86E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.822E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.63 (KowWin est) Log Kaw used: -22.395 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.025 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4817 Biowin2 (Non-Linear Model) : 0.0844 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6612 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9562 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4691 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7139 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): 2.13E-008 Pa (1.6E-010 mm Hg) Log Koa (Koawin est ): 24.025 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 141 Octanol/air (Koa) model: 2.6E+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 = 400.4189 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.233 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs 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 : 5.328E+004 Log Koc: 4.727 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 = 0.557 (BCF = 3.603) log Kow used: 1.63 (estimated) Volatilization from Water: Henry LC: 9.86E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.209E+021 hours (5.037E+019 days) Half-Life from Model Lake : 1.319E+022 hours (5.495E+020 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 5.73e-014 0.636 1000 Water 33.9 4.32e+003 1000 Soil 66 8.64e+003 1000 Sediment 0.0963 3.89e+004 0 Persistence Time: 2.24e+003 hr
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