Try beta.chemspider
3-{6-[(4-Methyl-1-piperazinyl)methyl]-4-(4-morpholinyl)thieno[3,2-d]pyrimidin-2-yl}phenol
CN1CCN(CC1)CC2=CC3=C(S2)C(=NC(=N3)C4=CC(=CC=C4)O)N5CCOCC5
InChI=1S/C22H27N5O2S/c1-25-5-7-26(8-6-25)15-18-14-19-20(30-18)22(27-9-11-29-12-10-27)24-21(23-19)16-3-2-4-17(28)13-16/h2-4,13-14,28H,5-12,15H2,1H3
OKWPNODGKOTLAT-UHFFFAOYSA-N
CSID:9843794, http://www.chemspider.com/Chemical-Structure.9843794.html (accessed 00:30, Apr 26, 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) = 2.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.58 (Adapted Stein & Brown method) Melting Pt (deg C): 257.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-014 (Modified Grain method) Subcooled liquid VP: 7.73E-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): 795.7 log Kow used: 2.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14846 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.583E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.36 (KowWin est) Log Kaw used: -21.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3024 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5421 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3997 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5991 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.0892 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): 1.03E-009 Pa (7.73E-012 mm Hg) Log Koa (Koawin est ): 23.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.91E+003 Octanol/air (Koa) model: 6.43E+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 = 517.5436 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.880 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 : 1.555E+005 Log Koc: 5.192 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 = 1.116 (BCF = 13.06) log Kow used: 2.36 (estimated) Volatilization from Water: Henry LC: 2.14E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.644E+019 hours (2.352E+018 days) Half-Life from Model Lake : 6.157E+020 hours (2.565E+019 days) Removal In Wastewater Treatment: Total removal: 2.76 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.66 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 1.41e-011 0.496 1000 Water 14.8 4.32e+003 1000 Soil 85.1 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 4.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight