N-[2-(4-Chlorophenyl)ethyl]-2-[(4-cyano-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-trien-5-yl)sulfanyl]acetamide
c1cc(ccc1CCNC(=O)CSc2c(cc3c(n2)C4CCN3CC4)C#N)Cl
InChI=1S/C21H21ClN4OS/c22-17-3-1-14(2-4-17)5-8-24-19(27)13-28-21-16(12-23)11-18-20(25-21)15-6-9-26(18)10-7-15/h1-4,11,15H,5-10,13H2,(H,24,27)
NBJUPOLXQGMMLJ-UHFFFAOYSA-N
CSID:4458042, http://www.chemspider.com/Chemical-Structure.4458042.html (accessed 07:37, Apr 19, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.32 (Adapted Stein & Brown method) Melting Pt (deg C): 261.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-013 (Modified Grain method) Subcooled liquid VP: 5.69E-011 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): 1.781 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.262 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 : 1.96E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.515E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -16.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.476 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7351 Biowin2 (Non-Linear Model) : 0.6940 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6138 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8703 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2232 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1746 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): 7.59E-009 Pa (5.69E-011 mm Hg) Log Koa (Koawin est ): 19.476 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 395 Octanol/air (Koa) model: 7.35E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.8016 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.299 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.228E+005 Log Koc: 5.626 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 = 1.906 (BCF = 80.51) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 1.96E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.07E+014 hours (2.529E+013 days) Half-Life from Model Lake : 6.622E+015 hours (2.759E+014 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 1.01e-007 2.35 1000 Water 5.12 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.399 3.89e+004 0 Persistence Time: 7.39e+003 hr
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