Try beta.chemspider
N-{4-[({5-[(2-Chlorophenoxy)methyl]-4-cyclopropyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]phenyl}-3-methylbutanamide
CC(C)CC(=O)Nc1ccc(cc1)C(=O)CSc2nnc(n2C3CC3)COc4ccccc4Cl
InChI=1S/C25H27ClN4O3S/c1-16(2)13-24(32)27-18-9-7-17(8-10-18)21(31)15-34-25-29-28-23(30(25)19-11-12-19)14-33-22-6-4-3-5-20(22)26/h3-10,16,19H,11-15H2,1-2H3,(H,27,32)
QORIPQKZWATBBT-UHFFFAOYSA-N
CSID:1901707, http://www.chemspider.com/Chemical-Structure.1901707.html (accessed 16:28, May 17, 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) = 5.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 661.90 (Adapted Stein & Brown method) Melting Pt (deg C): 288.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-015 (Modified Grain method) Subcooled liquid VP: 1.73E-012 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): 0.01445 log Kow used: 5.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.088465 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.33E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.452E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.51 (KowWin est) Log Kaw used: -16.419 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.929 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6764 Biowin2 (Non-Linear Model) : 0.1671 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7550 (months ) Biowin4 (Primary Survey Model) : 3.2227 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2158 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5923 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): 2.31E-010 Pa (1.73E-012 mm Hg) Log Koa (Koawin est ): 21.929 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E+004 Octanol/air (Koa) model: 2.08E+009 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 = 37.7361 E-12 cm3/molecule-sec Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.401 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 : 7.336E+005 Log Koc: 5.865 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 = 2.699 (BCF = 500) log Kow used: 5.51 (estimated) Volatilization from Water: Henry LC: 9.33E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.402E+015 hours (5.841E+013 days) Half-Life from Model Lake : 1.529E+016 hours (6.372E+014 days) Removal In Wastewater Treatment: Total removal: 88.41 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.66 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 3.18e-006 6.8 1000 Water 4.01 1.44e+003 1000 Soil 61 2.88e+003 1000 Sediment 35 1.3e+004 0 Persistence Time: 4.31e+003 hr
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