Try beta.chemspider
6,7-Dimethoxy-3-[2-(4-morpholinyl)ethyl]-2-thioxo-2,3-dihydro-4(1H)-quinazolinone
COc1cc2c(cc1OC)[nH]c(=S)n(c2=O)CCN3CCOCC3
InChI=1S/C16H21N3O4S/c1-21-13-9-11-12(10-14(13)22-2)17-16(24)19(15(11)20)4-3-18-5-7-23-8-6-18/h9-10H,3-8H2,1-2H3,(H,17,24)
NQDAKYQBANJWBR-UHFFFAOYSA-N
CSID:1487484, http://www.chemspider.com/Chemical-Structure.1487484.html (accessed 11:03, Apr 24, 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) = 0.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.93 (Adapted Stein & Brown method) Melting Pt (deg C): 233.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-011 (Modified Grain method) Subcooled liquid VP: 1.97E-009 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): 206.8 log Kow used: 0.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.157 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.80E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.482E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.19 (KowWin est) Log Kaw used: -15.444 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.634 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7117 Biowin2 (Non-Linear Model) : 0.9043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9344 (months ) Biowin4 (Primary Survey Model) : 3.6081 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4220 Biowin6 (MITI Non-Linear Model): 0.1125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0538 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): 2.63E-007 Pa (1.97E-009 mm Hg) Log Koa (Koawin est ): 15.634 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.4 Octanol/air (Koa) model: 1.06E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 372.8724 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.653 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 0.19 (estimated) Volatilization from Water: Henry LC: 8.8E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.247E+014 hours (5.197E+012 days) Half-Life from Model Lake : 1.361E+015 hours (5.669E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.09e-008 0.689 1000 Water 48.4 1.44e+003 1000 Soil 51.5 2.88e+003 1000 Sediment 0.0955 1.3e+004 0 Persistence Time: 1.19e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight