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N-(2,3-Dihydro-1H-inden-5-yl)-2-[(4-fluorophenyl)sulfanyl]acetamide
c1cc(ccc1F)SCC(=O)Nc2ccc3c(c2)CCC3
InChI=1S/C17H16FNOS/c18-14-5-8-16(9-6-14)21-11-17(20)19-15-7-4-12-2-1-3-13(12)10-15/h4-10H,1-3,11H2,(H,19,20)
ZGIPZXMTYBLFKQ-UHFFFAOYSA-N
CSID:1996158, http://www.chemspider.com/Chemical-Structure.1996158.html (accessed 09:10, Jun 1, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.41 (Adapted Stein & Brown method) Melting Pt (deg C): 192.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.99E-009 (Modified Grain method) Subcooled liquid VP: 3.41E-007 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): 6.734 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.843 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.527E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -8.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.109 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0042 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0720 (months ) Biowin4 (Primary Survey Model) : 3.6318 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1196 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6681 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): 4.55E-005 Pa (3.41E-007 mm Hg) Log Koa (Koawin est ): 12.109 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.066 Octanol/air (Koa) model: 0.316 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.704 Mackay model : 0.841 Octanol/air (Koa) model: 0.962 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 179.4218 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.715 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.203750 E-17 cm3/molecule-sec Half-Life = 0.140 Days (at 7E11 mol/cm3) Half-Life = 3.353 Hrs Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.877E+004 Log Koc: 4.896 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 = 2.233 (BCF = 170.9) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 1.23E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.264E+006 hours (3.443E+005 days) Half-Life from Model Lake : 9.015E+007 hours (3.756E+006 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 0.00231 1 1000 Water 9.14 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 1.71 1.3e+004 0 Persistence Time: 2.72e+003 hr
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