2-[1-(Cyclohexylmethyl)-4-phenyl-1H-imidazol-5-yl][1,3]thiazolo[5,4-d]pyrimidin-7-amine
C1CCC(CC1)CN2C=NC(=C2C3=NC4=C(N=CN=C4S3)N)C5=CC=CC=C5
InChI=1S/C21H22N6S/c22-19-17-20(24-12-23-19)28-21(26-17)18-16(15-9-5-2-6-10-15)25-13-27(18)11-14-7-3-1-4-8-14/h2,5-6,9-10,12-14H,1,3-4,7-8,11H2,(H2,22,23,24)
FACMGTJQTMTYEF-UHFFFAOYSA-N
CSID:8538432, http://www.chemspider.com/Chemical-Structure.8538432.html (accessed 08:49, Mar 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) = 5.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.72 (Adapted Stein & Brown method) Melting Pt (deg C): 278.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.33E-015 (Modified Grain method) Subcooled liquid VP: 5.92E-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): 0.1516 log Kow used: 5.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.335 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.162E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.11 (KowWin est) Log Kaw used: -15.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4560 Biowin2 (Non-Linear Model) : 0.0663 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2233 (months ) Biowin4 (Primary Survey Model) : 3.1808 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3893 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4262 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): 7.89E-010 Pa (5.92E-012 mm Hg) Log Koa (Koawin est ): 20.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.8E+003 Octanol/air (Koa) model: 5.09E+007 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 = 107.7494 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.191 Hrs 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 : 1.065E+006 Log Koc: 6.027 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 = 3.235 (BCF = 1717) log Kow used: 5.11 (estimated) Volatilization from Water: Henry LC: 1.52E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.612E+013 hours (3.172E+012 days) Half-Life from Model Lake : 8.304E+014 hours (3.46E+013 days) Removal In Wastewater Treatment: Total removal: 80.90 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.20 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 1.7e-005 2.38 1000 Water 5.71 1.44e+003 1000 Soil 72.2 2.88e+003 1000 Sediment 22.1 1.3e+004 0 Persistence Time: 3.64e+003 hr
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