Try beta.chemspider
4-[4-(2-Fluorophenyl)-1-piperazinyl]-5,6-dimethylthieno[2,3-d]pyrimidine
Cc1c(sc2c1c(ncn2)N3CCN(CC3)c4ccccc4F)C
InChI=1S/C18H19FN4S/c1-12-13(2)24-18-16(12)17(20-11-21-18)23-9-7-22(8-10-23)15-6-4-3-5-14(15)19/h3-6,11H,7-10H2,1-2H3
HBVPGMHROYZUNR-UHFFFAOYSA-N
CSID:615629, http://www.chemspider.com/Chemical-Structure.615629.html (accessed 07:15, Jul 15, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.74 (Adapted Stein & Brown method) Melting Pt (deg C): 194.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.42E-009 (Modified Grain method) Subcooled liquid VP: 2.66E-007 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): 0.2833 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.030E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -10.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.152 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5266 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3762 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6541 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2560 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0144 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): 3.55E-005 Pa (2.66E-007 mm Hg) Log Koa (Koawin est ): 15.152 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0846 Octanol/air (Koa) model: 348 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.753 Mackay model : 0.871 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 292.4756 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.331 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.784E+004 Log Koc: 4.578 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 = 3.254 (BCF = 1795) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 2.38E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.552E+008 hours (1.897E+007 days) Half-Life from Model Lake : 4.966E+009 hours (2.069E+008 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 1.75e-005 0.878 1000 Water 2.66 4.32e+003 1000 Soil 79.8 8.64e+003 1000 Sediment 17.5 3.89e+004 0 Persistence Time: 9.84e+003 hr
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