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N-Allyl-2-{[1-(3-methylphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
Cc1cccc(c1)n2c(nnn2)SCC(=O)NCC=C
InChI=1S/C13H15N5OS/c1-3-7-14-12(19)9-20-13-15-16-17-18(13)11-6-4-5-10(2)8-11/h3-6,8H,1,7,9H2,2H3,(H,14,19)
TUGIGVMOSMAHNF-UHFFFAOYSA-N
CSID:2262469, http://www.chemspider.com/Chemical-Structure.2262469.html (accessed 12:56, Jun 10, 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) = 1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.95 (Adapted Stein & Brown method) Melting Pt (deg C): 204.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.29E-010 (Modified Grain method) Subcooled liquid VP: 7.39E-008 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): 1366 log Kow used: 1.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12125 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.13E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.589E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.19 (KowWin est) Log Kaw used: -14.893 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8746 Biowin2 (Non-Linear Model) : 0.8974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4307 (weeks-months) Biowin4 (Primary Survey Model) : 3.5672 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1697 Biowin6 (MITI Non-Linear Model): 0.0388 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6539 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): 9.85E-006 Pa (7.39E-008 mm Hg) Log Koa (Koawin est ): 16.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.304 Octanol/air (Koa) model: 2.97E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.917 Mackay model : 0.961 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.7170 E-12 cm3/molecule-sec Half-Life = 0.211 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.531 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.033E+004 Log Koc: 4.847 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 = 0.215 (BCF = 1.642) log Kow used: 1.19 (estimated) Volatilization from Water: Henry LC: 3.13E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.182E+013 hours (1.326E+012 days) Half-Life from Model Lake : 3.471E+014 hours (1.446E+013 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 6.71e-009 4.15 1000 Water 38.2 900 1000 Soil 61.7 1.8e+003 1000 Sediment 0.0846 8.1e+003 0 Persistence Time: 1.09e+003 hr
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