Try beta.chemspider
N-(1-Benzyl-4-chloro-1H-pyrazol-3-yl)-2-[(3-cyclopropyl-4-oxo-3,4-dihydro-2-quinazolinyl)sulfanyl]acetamide
c1ccc(cc1)Cn2cc(c(n2)NC(=O)CSc3nc4ccccc4c(=O)n3C5CC5)Cl
InChI=1S/C23H20ClN5O2S/c24-18-13-28(12-15-6-2-1-3-7-15)27-21(18)26-20(30)14-32-23-25-19-9-5-4-8-17(19)22(31)29(23)16-10-11-16/h1-9,13,16H,10-12,14H2,(H,26,27,30)
CSXABLWVYAFTGI-UHFFFAOYSA-N
CSID:3963614, http://www.chemspider.com/Chemical-Structure.3963614.html (accessed 23:01, Jun 15, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 691.43 (Adapted Stein & Brown method) Melting Pt (deg C): 302.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-016 (Modified Grain method) Subcooled liquid VP: 2.83E-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): 0.5382 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6456 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.72E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.586E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -16.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8917 Biowin2 (Non-Linear Model) : 0.8261 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8764 (months ) Biowin4 (Primary Survey Model) : 3.4259 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2869 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6200 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): 3.77E-011 Pa (2.83E-013 mm Hg) Log Koa (Koawin est ): 20.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.95E+004 Octanol/air (Koa) model: 6.32E+007 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 = 42.6068 E-12 cm3/molecule-sec Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.012 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 : 1.616E+004 Log Koc: 4.208 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 = 2.313 (BCF = 205.4) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 7.72E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.637E+015 hours (6.821E+013 days) Half-Life from Model Lake : 1.786E+016 hours (7.441E+014 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 2.61e-005 6.02 1000 Water 8.61 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.07 1.3e+004 0 Persistence Time: 2.91e+003 hr
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