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N-Cyclopentyl-2-phenyl-4-quinazolinamine
c1ccc(cc1)c2nc3ccccc3c(n2)NC4CCCC4
InChI=1S/C19H19N3/c1-2-8-14(9-3-1)18-21-17-13-7-6-12-16(17)19(22-18)20-15-10-4-5-11-15/h1-3,6-9,12-13,15H,4-5,10-11H2,(H,20,21,22)
WSTDGGDTEZNZHK-UHFFFAOYSA-N
CSID:759615, http://www.chemspider.com/Chemical-Structure.759615.html (accessed 17:50, May 21, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.32 (Adapted Stein & Brown method) Melting Pt (deg C): 189.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.25E-009 (Modified Grain method) Subcooled liquid VP: 4.83E-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): 0.4227 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.712 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.332E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -9.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.323 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5041 Biowin2 (Non-Linear Model) : 0.2300 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4467 (weeks-months) Biowin4 (Primary Survey Model) : 3.3267 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1412 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5230 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): 6.44E-005 Pa (4.83E-007 mm Hg) Log Koa (Koawin est ): 14.323 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0466 Octanol/air (Koa) model: 51.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.627 Mackay model : 0.788 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.8132 E-12 cm3/molecule-sec Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.394 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.708 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.281E+004 Log Koc: 4.632 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 = 3.380 (BCF = 2397) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 2.32E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.293E+007 hours (1.789E+006 days) Half-Life from Model Lake : 4.683E+008 hours (1.951E+007 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 0.000416 6.79 1000 Water 6.55 900 1000 Soil 65.2 1.8e+003 1000 Sediment 28.2 8.1e+003 0 Persistence Time: 2.52e+003 hr
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