Try beta.chemspider
3-Benzyl-5,5-diethyl-2-[(3-hydroxypropyl)amino]-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CCC1(Cc2ccccc2-c3c1c(=O)n(c(n3)NCCCO)Cc4ccccc4)CC
InChI=1S/C26H31N3O2/c1-3-26(4-2)17-20-13-8-9-14-21(20)23-22(26)24(31)29(18-19-11-6-5-7-12-19)25(28-23)27-15-10-16-30/h5-9,11-14,30H,3-4,10,15-18H2,1-2H3,(H,27,28)
RSQFKATVUBBSOY-UHFFFAOYSA-N
CSID:1460555, http://www.chemspider.com/Chemical-Structure.1460555.html (accessed 10:34, May 13, 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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.19 (Adapted Stein & Brown method) Melting Pt (deg C): 255.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.88E-016 (Modified Grain method) Subcooled liquid VP: 2.59E-013 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): 0.01882 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2629 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.300E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -17.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9165 Biowin2 (Non-Linear Model) : 0.8237 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1172 (months ) Biowin4 (Primary Survey Model) : 3.3631 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0358 Biowin6 (MITI Non-Linear Model): 0.0145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7323 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): 3.45E-011 Pa (2.59E-013 mm Hg) Log Koa (Koawin est ): 23.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.69E+004 Octanol/air (Koa) model: 3.46E+010 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 = 134.3686 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.955 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 : 6.937E+005 Log Koc: 5.841 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 = 3.251 (BCF = 1780) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 1.62E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.385E+015 hours (3.077E+014 days) Half-Life from Model Lake : 8.057E+016 hours (3.357E+015 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 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 2.55e-006 1.67 1000 Water 2.47 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 46.7 1.3e+004 0 Persistence Time: 5.18e+003 hr
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