Try beta.chemspider
2-[(5-Phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)ethanone
c1ccc(cc1)c2nnc(o2)SCC(=O)n3c4ccccc4c5c3CCCC5
InChI=1S/C22H19N3O2S/c26-20(14-28-22-24-23-21(27-22)15-8-2-1-3-9-15)25-18-12-6-4-10-16(18)17-11-5-7-13-19(17)25/h1-4,6,8-10,12H,5,7,11,13-14H2
FUNXTUGTSDPBLF-UHFFFAOYSA-N
CSID:1161236, http://www.chemspider.com/Chemical-Structure.1161236.html (accessed 19:47, May 21, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.50 (Adapted Stein & Brown method) Melting Pt (deg C): 249.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.08E-013 (Modified Grain method) Subcooled liquid VP: 2.52E-010 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): 0.4032 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.50072 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.154E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -11.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.493 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7996 Biowin2 (Non-Linear Model) : 0.6062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2108 (months ) Biowin4 (Primary Survey Model) : 3.1536 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3951 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2622 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): 3.36E-008 Pa (2.52E-010 mm Hg) Log Koa (Koawin est ): 16.493 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 89.3 Octanol/air (Koa) model: 7.64E+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 = 217.9750 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.589 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 : 6.327E+005 Log Koc: 5.801 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 = 2.857 (BCF = 720.2) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 3.28E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.523E+010 hours (1.468E+009 days) Half-Life from Model Lake : 3.843E+011 hours (1.601E+010 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 0.000815 1.18 1000 Water 7.5 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 9.77 1.3e+004 0 Persistence Time: 3.1e+003 hr
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