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Benzyl 5-cyano-6-{[2-(cyclohexylamino)-2-oxoethyl]sulfanyl}-4-(2-furyl)-2-methyl-1,4-dihydro-3-pyridinecarboxylate
CC1=C(C(C(=C(N1)SCC(=O)NC2CCCCC2)C#N)c3ccco3)C(=O)OCc4ccccc4
InChI=1S/C27H29N3O4S/c1-18-24(27(32)34-16-19-9-4-2-5-10-19)25(22-13-8-14-33-22)21(15-28)26(29-18)35-17-23(31)30-20-11-6-3-7-12-20/h2,4-5,8-10,13-14,20,25,29H,3,6-7,11-12,16-17H2,1H3,(H,30,31)
GHFQGYOBVPMVCS-UHFFFAOYSA-N
CSID:2214446, http://www.chemspider.com/Chemical-Structure.2214446.html (accessed 14:25, 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 689.70 (Adapted Stein & Brown method) Melting Pt (deg C): 301.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-016 (Modified Grain method) Subcooled liquid VP: 3.15E-013 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): 0.2136 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 255.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.843E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -15.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.113 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5414 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0880 (months ) Biowin4 (Primary Survey Model) : 3.4873 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0139 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6308 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): 4.2E-011 Pa (3.15E-013 mm Hg) Log Koa (Koawin est ): 19.113 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.14E+004 Octanol/air (Koa) model: 3.18E+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 = 232.9231 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.551 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.450625 E-17 cm3/molecule-sec Half-Life = 0.154 Days (at 7E11 mol/cm3) Half-Life = 3.691 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 3.682E+005 Log Koc: 5.566 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.545E-003 L/mol-sec Kb Half-Life at pH 8: 3.356 years Kb Half-Life at pH 7: 33.558 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.288 (BCF = 194.1) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 1.43E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.078E+013 hours (3.782E+012 days) Half-Life from Model Lake : 9.903E+014 hours (4.126E+013 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 0.000425 0.849 1000 Water 8.73 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 1.95 1.3e+004 0 Persistence Time: 2.86e+003 hr
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