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3-{[5-(2,3-Dimethyl-1H-indol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanenitrile
CCn1c(nnc1SCCC#N)c2ccc3c(c2)c(c([nH]3)C)C
InChI=1S/C17H19N5S/c1-4-22-16(20-21-17(22)23-9-5-8-18)13-6-7-15-14(10-13)11(2)12(3)19-15/h6-7,10,19H,4-5,9H2,1-3H3
CSUOHZOOHCBKCY-UHFFFAOYSA-N
CSID:1628627, http://www.chemspider.com/Chemical-Structure.1628627.html (accessed 04:57, Jun 1, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.13 (Adapted Stein & Brown method) Melting Pt (deg C): 226.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-011 (Modified Grain method) Subcooled liquid VP: 4.71E-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): 2.422 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.726 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.710E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -12.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.209 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0090 Biowin2 (Non-Linear Model) : 0.9850 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2479 (months ) Biowin4 (Primary Survey Model) : 3.1760 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0719 Biowin6 (MITI Non-Linear Model): 0.0127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1954 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): 6.28E-007 Pa (4.71E-009 mm Hg) Log Koa (Koawin est ): 16.209 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.78 Octanol/air (Koa) model: 3.97E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.5658 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.634 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.769E+005 Log Koc: 5.830 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 = 2.267 (BCF = 184.7) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 1.07E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.871E+010 hours (4.113E+009 days) Half-Life from Model Lake : 1.077E+012 hours (4.487E+010 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 1.43e-005 1.27 1000 Water 8.68 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.8 1.3e+004 0 Persistence Time: 2.9e+003 hr
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