Try beta.chemspider
2-[(3-Ethyl-6-iodo-4-oxo-3,4-dihydro-2-quinazolinyl)sulfanyl]-N-phenylacetamide
CCn1c(=O)c2cc(ccc2nc1SCC(=O)Nc3ccccc3)I
InChI=1S/C18H16IN3O2S/c1-2-22-17(24)14-10-12(19)8-9-15(14)21-18(22)25-11-16(23)20-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,20,23)
MOZGGUJPPYUVKX-UHFFFAOYSA-N
CSID:1672434, http://www.chemspider.com/Chemical-Structure.1672434.html (accessed 09:05, Jul 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.42 (Adapted Stein & Brown method) Melting Pt (deg C): 267.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.63E-014 (Modified Grain method) Subcooled liquid VP: 2.58E-011 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): 1.574 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7579 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.190E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -13.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.369 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0744 Biowin2 (Non-Linear Model) : 0.9730 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0845 (months ) Biowin4 (Primary Survey Model) : 3.5922 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2600 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8068 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): 3.44E-009 Pa (2.58E-011 mm Hg) Log Koa (Koawin est ): 17.369 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 872 Octanol/air (Koa) model: 5.74E+004 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 = 90.9584 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.411 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.288400 E-17 cm3/molecule-sec Half-Life = 3.974 Days (at 7E11 mol/cm3) Half-Life = 95.367 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 : 1.519E+004 Log Koc: 4.182 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 = 1.896 (BCF = 78.7) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 2.45E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.155E+012 hours (2.148E+011 days) Half-Life from Model Lake : 5.624E+013 hours (2.343E+012 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 7.63e-005 2.74 1000 Water 9.47 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.587 1.3e+004 0 Persistence Time: 2.8e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight