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2-({3-[2-(4-Chloro-1H-pyrazol-1-yl)ethyl]-4-oxo-3,4-dihydro-2-quinazolinyl}sulfanyl)-N-propylacetamide
CCCNC(=O)CSc1nc2ccccc2c(=O)n1CCn3cc(cn3)Cl
InChI=1S/C18H20ClN5O2S/c1-2-7-20-16(25)12-27-18-22-15-6-4-3-5-14(15)17(26)24(18)9-8-23-11-13(19)10-21-23/h3-6,10-11H,2,7-9,12H2,1H3,(H,20,25)
MRDCXNOEZNTTEN-UHFFFAOYSA-N
CSID:12542879, http://www.chemspider.com/Chemical-Structure.12542879.html (accessed 20:25, May 9, 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) = 2.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.91 (Adapted Stein & Brown method) Melting Pt (deg C): 267.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.85E-014 (Modified Grain method) Subcooled liquid VP: 2.66E-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): 33.98 log Kow used: 2.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1224.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.39E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.195E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.25 (KowWin est) Log Kaw used: -15.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7922 Biowin2 (Non-Linear Model) : 0.6484 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9872 (months ) Biowin4 (Primary Survey Model) : 3.5076 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0608 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2241 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): 3.55E-009 Pa (2.66E-011 mm Hg) Log Koa (Koawin est ): 17.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 846 Octanol/air (Koa) model: 1.27E+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 = 65.9927 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.945 Hrs 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 : 1.695E+004 Log Koc: 4.229 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 = 1.030 (BCF = 10.7) log Kow used: 2.25 (estimated) Volatilization from Water: Henry LC: 8.39E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.406E+014 hours (5.858E+012 days) Half-Life from Model Lake : 1.534E+015 hours (6.391E+013 days) Removal In Wastewater Treatment: Total removal: 2.55 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.46 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 3.31e-006 3.89 1000 Water 18.3 1.44e+003 1000 Soil 81.6 2.88e+003 1000 Sediment 0.102 1.3e+004 0 Persistence Time: 2.14e+003 hr
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