Try beta.chemspider
4-{5-[(3-Cyanopropyl)sulfanyl]-1H-tetrazol-1-yl}benzamide
c1cc(ccc1C(=O)N)n2c(nnn2)SCCCC#N
InChI=1S/C12H12N6OS/c13-7-1-2-8-20-12-15-16-17-18(12)10-5-3-9(4-6-10)11(14)19/h3-6H,1-2,8H2,(H2,14,19)
CXIPNCLYQLNYSG-UHFFFAOYSA-N
CSID:1700451, http://www.chemspider.com/Chemical-Structure.1700451.html (accessed 05:36, May 8, 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) = 0.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.38 (Adapted Stein & Brown method) Melting Pt (deg C): 223.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.63E-011 (Modified Grain method) Subcooled liquid VP: 7.42E-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): 330.2 log Kow used: 0.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62247 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.469E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.07 (KowWin est) Log Kaw used: -18.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.168 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1274 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4254 (weeks-months) Biowin4 (Primary Survey Model) : 3.5720 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2338 Biowin6 (MITI Non-Linear Model): 0.0517 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0355 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): 9.89E-007 Pa (7.42E-009 mm Hg) Log Koa (Koawin est ): 18.168 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.03 Octanol/air (Koa) model: 3.61E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.0495 E-12 cm3/molecule-sec Half-Life = 0.711 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.529 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7399 Log Koc: 3.869 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 = 0.500 (BCF = 3.162) log Kow used: 0.07 (estimated) Volatilization from Water: Henry LC: 1.95E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.098E+016 hours (2.124E+015 days) Half-Life from Model Lake : 5.562E+017 hours (2.317E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.78e-011 17.1 1000 Water 45.7 900 1000 Soil 54.3 1.8e+003 1000 Sediment 0.0886 8.1e+003 0 Persistence Time: 983 hr
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