Try beta.chemspider
N-(4-Acetamidophenyl)-2-{[5-(4-morpholinyl)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propanamide
CC(C(=O)Nc1ccc(cc1)NC(=O)C)Sc2nnc(n2CC3CCCO3)N4CCOCC4
InChI=1S/C22H30N6O4S/c1-15(20(30)24-18-7-5-17(6-8-18)23-16(2)29)33-22-26-25-21(27-9-12-31-13-10-27)28(22)14-19-4-3-11-32-19/h5-8,15,19H,3-4,9-14H2,1-2H3,(H,23,29)(H,24,30)
RDKCVEPBYQOVAI-UHFFFAOYSA-N
CSID:11757496, http://www.chemspider.com/Chemical-Structure.11757496.html (accessed 08:43, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 709.07 (Adapted Stein & Brown method) Melting Pt (deg C): 310.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.02E-017 (Modified Grain method) Subcooled liquid VP: 9.54E-014 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): 12.67 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 696.99 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.967E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -20.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.126 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0419 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7698 (months ) Biowin4 (Primary Survey Model) : 3.2664 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3454 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3704 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): 1.27E-011 Pa (9.54E-014 mm Hg) Log Koa (Koawin est ): 23.126 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.36E+005 Octanol/air (Koa) model: 3.28E+010 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 = 113.9656 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.126 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 : 8907 Log Koc: 3.950 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 = 1.026 (BCF = 10.62) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 3.18E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.011E+019 hours (1.671E+018 days) Half-Life from Model Lake : 4.376E+020 hours (1.823E+019 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 4.6e-009 2.25 1000 Water 18.5 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 0.101 1.3e+004 0 Persistence Time: 2.13e+003 hr
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