Try beta.chemspider
Cyclopentyl(4-{4-[(1-phenylethyl)amino]-2-quinazolinyl}-1-piperazinyl)methanone
CC(c1ccccc1)Nc2c3ccccc3nc(n2)N4CCN(CC4)C(=O)C5CCCC5
InChI=1S/C26H31N5O/c1-19(20-9-3-2-4-10-20)27-24-22-13-7-8-14-23(22)28-26(29-24)31-17-15-30(16-18-31)25(32)21-11-5-6-12-21/h2-4,7-10,13-14,19,21H,5-6,11-12,15-18H2,1H3,(H,27,28,29)
JYEIISOLXADLNZ-UHFFFAOYSA-N
CSID:4458735, http://www.chemspider.com/Chemical-Structure.4458735.html (accessed 07:09, Jun 5, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.21 (Adapted Stein & Brown method) Melting Pt (deg C): 253.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.17E-013 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 0.04397 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1796 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.84E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.646E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -13.494 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.954 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4423 Biowin2 (Non-Linear Model) : 0.0612 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8279 (months ) Biowin4 (Primary Survey Model) : 3.0419 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4468 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6923 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): 2.12E-008 Pa (1.59E-010 mm Hg) Log Koa (Koawin est ): 18.954 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 142 Octanol/air (Koa) model: 2.21E+006 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 = 210.4470 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 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 : 3.69E+006 Log Koc: 6.567 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 = 3.500 (BCF = 3165) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 7.84E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.548E+012 hours (6.449E+010 days) Half-Life from Model Lake : 1.689E+013 hours (7.035E+011 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 2.43e-005 1.22 1000 Water 4.22 1.44e+003 1000 Soil 62.3 2.88e+003 1000 Sediment 33.5 1.3e+004 0 Persistence Time: 4.22e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight