Try beta.chemspider
2-(Butylamino)-7-[4-(2-methyl-2-propanyl)phenyl]-7,8-dihydro-5(6H)-quinazolinone
CCCCNc1ncc2c(n1)CC(CC2=O)c3ccc(cc3)C(C)(C)C
InChI=1S/C22H29N3O/c1-5-6-11-23-21-24-14-18-19(25-21)12-16(13-20(18)26)15-7-9-17(10-8-15)22(2,3)4/h7-10,14,16H,5-6,11-13H2,1-4H3,(H,23,24,25)
SCMVKNHPZXOMBS-UHFFFAOYSA-N
CSID:4299527, http://www.chemspider.com/Chemical-Structure.4299527.html (accessed 10:53, May 4, 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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.63 (Adapted Stein & Brown method) Melting Pt (deg C): 197.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-009 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 0.04127 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30835 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.61E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.284E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -6.725 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.775 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3871 Biowin2 (Non-Linear Model) : 0.0445 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2015 (months ) Biowin4 (Primary Survey Model) : 3.1886 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1606 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5262 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): 2.52E-005 Pa (1.89E-007 mm Hg) Log Koa (Koawin est ): 12.775 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.119 Octanol/air (Koa) model: 1.46 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.811 Mackay model : 0.905 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.9747 E-12 cm3/molecule-sec Half-Life = 0.345 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.144 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.237E+004 Log Koc: 4.092 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 = 3.119 (BCF = 1316) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 4.61E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.381E+005 hours (9921 days) Half-Life from Model Lake : 2.598E+006 hours (1.082E+005 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 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 0.0373 8.29 1000 Water 2.52 1.44e+003 1000 Soil 44.2 2.88e+003 1000 Sediment 53.2 1.3e+004 0 Persistence Time: 4.59e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight