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1-Butyl-5-[(4-methoxyphenyl)sulfanyl]-3,4-dimethyl-1,5-dihydro-2H-pyrrol-2-one
CCCCN1C(C(=C(C1=O)C)C)Sc2ccc(cc2)OC
InChI=1S/C17H23NO2S/c1-5-6-11-18-16(19)12(2)13(3)17(18)21-15-9-7-14(20-4)8-10-15/h7-10,17H,5-6,11H2,1-4H3
XQPNTFHLOBNXQI-UHFFFAOYSA-N
CSID:2616489, http://www.chemspider.com/Chemical-Structure.2616489.html (accessed 22:47, Jun 15, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.62 (Adapted Stein & Brown method) Melting Pt (deg C): 172.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-008 (Modified Grain method) Subcooled liquid VP: 1.18E-006 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): 4.249 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4942 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.02E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.358E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -6.688 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0526 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7102 (weeks-months) Biowin4 (Primary Survey Model) : 3.9587 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3205 Biowin6 (MITI Non-Linear Model): 0.0858 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4541 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): 0.000157 Pa (1.18E-006 mm Hg) Log Koa (Koawin est ): 10.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0191 Octanol/air (Koa) model: 0.0125 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.408 Mackay model : 0.604 Octanol/air (Koa) model: 0.501 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.9542 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.117 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 0.506 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.905E+004 Log Koc: 4.280 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 = 2.392 (BCF = 246.5) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 5.02E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.038E+005 hours (8493 days) Half-Life from Model Lake : 2.224E+006 hours (9.266E+004 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 0.0152 0.456 1000 Water 15.6 900 1000 Soil 80.5 1.8e+003 1000 Sediment 3.86 8.1e+003 0 Persistence Time: 1.21e+003 hr
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