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2-[(1-Cyclopentyl-1H-tetrazol-5-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
COc1ccc(c(c1)OC)NC(=O)CSc2nnnn2C3CCCC3
InChI=1S/C16H21N5O3S/c1-23-12-7-8-13(14(9-12)24-2)17-15(22)10-25-16-18-19-20-21(16)11-5-3-4-6-11/h7-9,11H,3-6,10H2,1-2H3,(H,17,22)
DTXMTUOLJYDRLM-UHFFFAOYSA-N
CSID:2480067, http://www.chemspider.com/Chemical-Structure.2480067.html (accessed 19:42, May 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.79 (Adapted Stein & Brown method) Melting Pt (deg C): 231.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-011 (Modified Grain method) Subcooled liquid VP: 2.66E-009 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): 163.9 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 526.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.697E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -14.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.954 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0485 Biowin2 (Non-Linear Model) : 0.9935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2256 (months ) Biowin4 (Primary Survey Model) : 3.6831 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3142 Biowin6 (MITI Non-Linear Model): 0.0579 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2358 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-007 Pa (2.66E-009 mm Hg) Log Koa (Koawin est ): 15.954 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.46 Octanol/air (Koa) model: 2.21E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.3260 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.935 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.737E+004 Log Koc: 4.240 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 = 0.649 (BCF = 4.456) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 1.53E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.295E+012 hours (3.04E+011 days) Half-Life from Model Lake : 7.958E+013 hours (3.316E+012 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 6.4e-007 1.87 1000 Water 28.9 1.44e+003 1000 Soil 71 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.67e+003 hr
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