Try beta.chemspider
2-({5-[(2-Chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-N-(3,4-dimethylphenyl)acetamide
Cc1ccc(cc1C)NC(=O)CSc2nnc(o2)COc3ccccc3Cl
InChI=1S/C19H18ClN3O3S/c1-12-7-8-14(9-13(12)2)21-17(24)11-27-19-23-22-18(26-19)10-25-16-6-4-3-5-15(16)20/h3-9H,10-11H2,1-2H3,(H,21,24)
IDJYKFZOSWGHDH-UHFFFAOYSA-N
CSID:1110985, http://www.chemspider.com/Chemical-Structure.1110985.html (accessed 15:38, Aug 3, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.13 (Adapted Stein & Brown method) Melting Pt (deg C): 254.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-013 (Modified Grain method) Subcooled liquid VP: 1.33E-010 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): 1.701 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.55775 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.306E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -14.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.690 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8242 Biowin2 (Non-Linear Model) : 0.7944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8380 (months ) Biowin4 (Primary Survey Model) : 3.2452 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0272 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3489 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): 1.77E-008 Pa (1.33E-010 mm Hg) Log Koa (Koawin est ): 18.690 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 169 Octanol/air (Koa) model: 1.2E+006 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 = 61.4475 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.089 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 : 2.206E+004 Log Koc: 4.344 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 = 2.214 (BCF = 163.5) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 3.01E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.909E+013 hours (1.629E+012 days) Half-Life from Model Lake : 4.264E+014 hours (1.777E+013 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 1.64e-006 4.18 1000 Water 8.77 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.53 1.3e+004 0 Persistence Time: 2.88e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight