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5-({4-[(6-Chlorothieno[2,3-d]pyrimidin-4-yl)amino]-1-piperidinyl}methyl)-2-fluorobenzonitrile
c1cc(c(cc1CN2CCC(CC2)Nc3c4cc(sc4ncn3)Cl)C#N)F
InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)
IENZFHBNCRQMNP-UHFFFAOYSA-N
CSID:9677045, http://www.chemspider.com/Chemical-Structure.9677045.html (accessed 16:14, Apr 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.00 (Adapted Stein & Brown method) Melting Pt (deg C): 227.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-011 (Modified Grain method) Subcooled liquid VP: 4.47E-009 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): 4.538 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 168.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.542E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -14.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.941 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5682 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2254 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6544 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5541 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8439 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): 5.96E-007 Pa (4.47E-009 mm Hg) Log Koa (Koawin est ): 18.941 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.03 Octanol/air (Koa) model: 2.14E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.0990 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.598E+005 Log Koc: 5.415 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 = 2.510 (BCF = 323.8) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 4.14E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.835E+013 hours (1.181E+012 days) Half-Life from Model Lake : 3.093E+014 hours (1.289E+013 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 2.04e-008 1.23 1000 Water 3.89 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 2.6 3.89e+004 0 Persistence Time: 8.26e+003 hr
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