Try beta.chemspider
5-[(4-Chlorobenzyl)sulfanyl]-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile
c1cc(ccc1CSc2c(cc3c(n2)C4CCN3CC4)C#N)Cl
InChI=1S/C18H16ClN3S/c19-15-3-1-12(2-4-15)11-23-18-14(10-20)9-16-17(21-18)13-5-7-22(16)8-6-13/h1-4,9,13H,5-8,11H2
YDIQOOKRSFTDRO-UHFFFAOYSA-N
CSID:4460796, http://www.chemspider.com/Chemical-Structure.4460796.html (accessed 01:13, Jul 7, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.28 (Adapted Stein & Brown method) Melting Pt (deg C): 200.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-009 (Modified Grain method) Subcooled liquid VP: 1.29E-007 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): 0.6308 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8096 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.42E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.312E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -9.743 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.163 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5041 Biowin2 (Non-Linear Model) : 0.1915 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8999 (months ) Biowin4 (Primary Survey Model) : 2.8360 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2372 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5442 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): 1.72E-005 Pa (1.29E-007 mm Hg) Log Koa (Koawin est ): 14.163 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.174 Octanol/air (Koa) model: 35.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.863 Mackay model : 0.933 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.2639 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.438 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.146250 E-17 cm3/molecule-sec Half-Life = 1.000 Days (at 7E11 mol/cm3) Half-Life = 23.995 Hrs Fraction sorbed to airborne particulates (phi): 0.898 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.944E+005 Log Koc: 5.289 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 = 2.705 (BCF = 506.7) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 4.42E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.449E+008 hours (1.02E+007 days) Half-Life from Model Lake : 2.672E+009 hours (1.113E+008 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.000198 2.57 1000 Water 7.85 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 6.44 1.3e+004 0 Persistence Time: 3.05e+003 hr
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