Try beta.chemspider
3,5-Diethyl-2-[(3-hydroxypropyl)amino]-5-methyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CCC1(Cc2ccccc2-c3c1c(=O)n(c(n3)NCCCO)CC)C
InChI=1S/C20H27N3O2/c1-4-20(3)13-14-9-6-7-10-15(14)17-16(20)18(25)23(5-2)19(22-17)21-11-8-12-24/h6-7,9-10,24H,4-5,8,11-13H2,1-3H3,(H,21,22)
AORQFQRMBKGVPL-UHFFFAOYSA-N
CSID:3031023, http://www.chemspider.com/Chemical-Structure.3031023.html (accessed 06:08, May 2, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.04 (Adapted Stein & Brown method) Melting Pt (deg C): 216.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.68E-013 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 1.583 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 726.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.747E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -16.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.355 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8246 Biowin2 (Non-Linear Model) : 0.6949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2634 (weeks-months) Biowin4 (Primary Survey Model) : 3.4680 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2772 Biowin6 (MITI Non-Linear Model): 0.0772 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5455 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): 1.41E-008 Pa (1.06E-010 mm Hg) Log Koa (Koawin est ): 20.355 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 212 Octanol/air (Koa) model: 5.56E+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 = 128.5419 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.999 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 1.601E+004 Log Koc: 4.204 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 = 1.936 (BCF = 86.2) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 2.01E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.383E+014 hours (2.243E+013 days) Half-Life from Model Lake : 5.872E+015 hours (2.447E+014 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 1.69e-007 1.73 1000 Water 10.5 900 1000 Soil 84.8 1.8e+003 1000 Sediment 4.65 8.1e+003 0 Persistence Time: 1.93e+003 hr
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