Try beta.chemspider
3-[4-(1,4-Dioxa-8-azaspiro[4.5]dec-8-yl)-4-oxobutyl]-6,7-diethoxy-2-thioxo-2,3-dihydro-4(1H)-quinazolinone
CCOc1cc2c(cc1OCC)[nH]c(=S)n(c2=O)CCCC(=O)N3CCC4(CC3)OCCO4
InChI=1S/C23H31N3O6S/c1-3-29-18-14-16-17(15-19(18)30-4-2)24-22(33)26(21(16)28)9-5-6-20(27)25-10-7-23(8-11-25)31-12-13-32-23/h14-15H,3-13H2,1-2H3,(H,24,33)
LHOXOGTWVAVRGV-UHFFFAOYSA-N
CSID:2490324, http://www.chemspider.com/Chemical-Structure.2490324.html (accessed 16:55, Jun 7, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.90 (Adapted Stein & Brown method) Melting Pt (deg C): 296.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.82E-016 (Modified Grain method) Subcooled liquid VP: 6.11E-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): 10.07 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.072419 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.632E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -16.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5358 Biowin2 (Non-Linear Model) : 0.5537 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6355 (recalcitrant) Biowin4 (Primary Survey Model) : 3.7563 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5149 Biowin6 (MITI Non-Linear Model): 0.1270 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3004 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): 8.15E-011 Pa (6.11E-013 mm Hg) Log Koa (Koawin est ): 18.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.68E+004 Octanol/air (Koa) model: 5.97E+005 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 = 278.8310 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.619 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 10.8 Log Koc: 1.033 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 = 1.099 (BCF = 12.56) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 2.2E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.816E+014 hours (2.423E+013 days) Half-Life from Model Lake : 6.345E+015 hours (2.644E+014 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 2.35e-005 0.921 1000 Water 15.2 4.32e+003 1000 Soil 84.7 8.64e+003 1000 Sediment 0.102 3.89e+004 0 Persistence Time: 4.1e+003 hr
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