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Nonyl [(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetate
CCCCCCCCCOC(=O)CSc1c(c(cc(n1)c2ccccc2)c3ccccc3)C#N
InChI=1S/C29H32N2O2S/c1-2-3-4-5-6-7-14-19-33-28(32)22-34-29-26(21-30)25(23-15-10-8-11-16-23)20-27(31-29)24-17-12-9-13-18-24/h8-13,15-18,20H,2-7,14,19,22H2,1H3
MHWNXOYFAGAANL-UHFFFAOYSA-N
CSID:3871281, http://www.chemspider.com/Chemical-Structure.3871281.html (accessed 02:08, Jul 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) = 8.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.27 (Adapted Stein & Brown method) Melting Pt (deg C): 269.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.94E-014 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 3.865e-005 log Kow used: 8.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8635e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.340E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.40 (KowWin est) Log Kaw used: -9.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.767 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2137 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3407 (weeks-months) Biowin4 (Primary Survey Model) : 3.5897 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2235 Biowin6 (MITI Non-Linear Model): 0.0243 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8722 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): 2.57E-009 Pa (1.93E-011 mm Hg) Log Koa (Koawin est ): 17.767 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E+003 Octanol/air (Koa) model: 1.44E+005 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 = 20.1536 E-12 cm3/molecule-sec Half-Life = 0.531 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.369 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.051E+007 Log Koc: 7.484 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.999E-001 L/mol-sec Kb Half-Life at pH 8: 13.372 days Kb Half-Life at pH 7: 133.716 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.386 (BCF = 24.31) log Kow used: 8.40 (estimated) Volatilization from Water: Henry LC: 1.05E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.212E+008 hours (5.051E+006 days) Half-Life from Model Lake : 1.322E+009 hours (5.51E+007 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.1 12.7 1000 Water 1.78 900 1000 Soil 32.9 1.8e+003 1000 Sediment 65.3 8.1e+003 0 Persistence Time: 3.43e+003 hr
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