Try beta.chemspider
Methyl ({2-[(4-methylbenzyl)sulfanyl]-5,6,7,8-tetrahydro-4-quinazolinyl}sulfanyl)acetate
Cc1ccc(cc1)CSc2nc3c(c(n2)SCC(=O)OC)CCCC3
InChI=1S/C19H22N2O2S2/c1-13-7-9-14(10-8-13)11-25-19-20-16-6-4-3-5-15(16)18(21-19)24-12-17(22)23-2/h7-10H,3-6,11-12H2,1-2H3
GGWHWFHJVFAYOM-UHFFFAOYSA-N
CSID:1222312, http://www.chemspider.com/Chemical-Structure.1222312.html (accessed 17:04, Aug 1, 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) = 5.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.03 (Adapted Stein & Brown method) Melting Pt (deg C): 205.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.02E-010 (Modified Grain method) Subcooled liquid VP: 6.55E-008 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): 0.04035 log Kow used: 5.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.71288 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.53E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.795E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.90 (KowWin est) Log Kaw used: -7.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.412 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9074 Biowin2 (Non-Linear Model) : 0.9707 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2872 (weeks-months) Biowin4 (Primary Survey Model) : 3.3308 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0618 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2901 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): 8.73E-006 Pa (6.55E-008 mm Hg) Log Koa (Koawin est ): 13.412 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.344 Octanol/air (Koa) model: 6.34 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.925 Mackay model : 0.965 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.1631 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.559 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.472E+004 Log Koc: 4.811 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.680E+000 L/mol-sec Kb Half-Life at pH 8: 4.774 days Kb Half-Life at pH 7: 47.740 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.842 (BCF = 6945) log Kow used: 5.90 (estimated) Volatilization from Water: Henry LC: 7.53E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.505E+006 hours (6.27E+004 days) Half-Life from Model Lake : 1.642E+007 hours (6.84E+005 days) Removal In Wastewater Treatment: Total removal: 91.68 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.91 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 0.034 5.12 1000 Water 3.95 900 1000 Soil 45.8 1.8e+003 1000 Sediment 50.2 8.1e+003 0 Persistence Time: 2.87e+003 hr
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