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3-Benzyl-7,7-dimethyl-1-propyl-2,3,4,6,7,8-hexahydro-5(1H)-quinazolinone
CCCN1CN(CC2=C1CC(CC2=O)(C)C)Cc3ccccc3
InChI=1S/C20H28N2O/c1-4-10-22-15-21(13-16-8-6-5-7-9-16)14-17-18(22)11-20(2,3)12-19(17)23/h5-9H,4,10-15H2,1-3H3
SVAWTCWICWXEFS-UHFFFAOYSA-N
CSID:579655, http://www.chemspider.com/Chemical-Structure.579655.html (accessed 06:01, May 11, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.78 (Adapted Stein & Brown method) Melting Pt (deg C): 172.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-007 (Modified Grain method) Subcooled liquid VP: 3.84E-006 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): 206.3 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 228.54 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.292E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1393 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7865 (months ) Biowin4 (Primary Survey Model) : 2.6502 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0374 Biowin6 (MITI Non-Linear Model): 0.0099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9728 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): 0.000512 Pa (3.84E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00586 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.175 Mackay model : 0.319 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 308.7443 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.943 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.247 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.951E+004 Log Koc: 4.470 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 = 1.743 (BCF = 55.34) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 2.29E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.516E+006 hours (1.882E+005 days) Half-Life from Model Lake : 4.926E+007 hours (2.053E+006 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 0.00136 0.68 1000 Water 10.4 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.391 1.3e+004 0 Persistence Time: 2.61e+003 hr
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