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N-(3-Cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-9H-xanthene-9-carboxamide
c1ccc2c(c1)C(c3ccccc3O2)C(=O)Nc4c(c5c(s4)CCC5)C#N
InChI=1S/C22H16N2O2S/c23-12-16-13-8-5-11-19(13)27-22(16)24-21(25)20-14-6-1-3-9-17(14)26-18-10-4-2-7-15(18)20/h1-4,6-7,9-10,20H,5,8,11H2,(H,24,25)
SNDIZQWNGOSRAZ-UHFFFAOYSA-N
CSID:1047388, http://www.chemspider.com/Chemical-Structure.1047388.html (accessed 02:20, Jul 2, 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) = 6.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.53 (Adapted Stein & Brown method) Melting Pt (deg C): 251.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.28E-013 (Modified Grain method) Subcooled liquid VP: 2.1E-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): 0.001122 log Kow used: 6.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027771 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.180E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.13 (KowWin est) Log Kaw used: -12.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.345 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3833 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9569 (months ) Biowin4 (Primary Survey Model) : 3.3222 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0380 Biowin6 (MITI Non-Linear Model): 0.0102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7622 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): 2.8E-008 Pa (2.1E-010 mm Hg) Log Koa (Koawin est ): 18.345 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 107 Octanol/air (Koa) model: 5.43E+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 = 48.1114 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.668 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 : 2.304E+005 Log Koc: 5.363 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 = 4.016 (BCF = 1.038e+004) log Kow used: 6.13 (estimated) Volatilization from Water: Henry LC: 1.49E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.583E+010 hours (3.16E+009 days) Half-Life from Model Lake : 8.273E+011 hours (3.447E+010 days) Removal In Wastewater Treatment: Total removal: 92.64 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.86 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 0.000267 5.34 1000 Water 2.12 1.44e+003 1000 Soil 48.4 2.88e+003 1000 Sediment 49.5 1.3e+004 0 Persistence Time: 5.42e+003 hr
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