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N-(3-Cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide
Cc1c(c(n(n1)CC(=O)Nc2c(c3c(s2)CCCCCCCCCC3)C#N)C)[N+](=O)[O-]
InChI=1S/C22H29N5O3S/c1-15-21(27(29)30)16(2)26(25-15)14-20(28)24-22-18(13-23)17-11-9-7-5-3-4-6-8-10-12-19(17)31-22/h3-12,14H2,1-2H3,(H,24,28)
XIVTXNQMJZEHSY-UHFFFAOYSA-N
CSID:2802561, http://www.chemspider.com/Chemical-Structure.2802561.html (accessed 13:11, Jun 14, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.88 (Adapted Stein & Brown method) Melting Pt (deg C): 284.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.07E-015 (Modified Grain method) Subcooled liquid VP: 3E-012 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): 0.01466 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81.548 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.620E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -11.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.446 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8578 Biowin2 (Non-Linear Model) : 0.9365 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7631 (months ) Biowin4 (Primary Survey Model) : 3.1026 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2672 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8635 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): 4E-010 Pa (3E-012 mm Hg) Log Koa (Koawin est ): 16.446 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.5E+003 Octanol/air (Koa) model: 6.85E+003 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 = 160.2505 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.801 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.402500 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.715 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 : 1.33E+005 Log Koc: 5.124 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 = 3.261 (BCF = 1822) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 1.21E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.019E+010 hours (4.246E+008 days) Half-Life from Model Lake : 1.112E+011 hours (4.632E+009 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 0.0195 1.12 1000 Water 7.65 1.44e+003 1000 Soil 60.7 2.88e+003 1000 Sediment 31.6 1.3e+004 0 Persistence Time: 2.47e+003 hr
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