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(2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)(4-methylphenyl)methanone
Cc1ccc(cc1)C(=O)c2c3c(sc2N)CCC3
InChI=1S/C15H15NOS/c1-9-5-7-10(8-6-9)14(17)13-11-3-2-4-12(11)18-15(13)16/h5-8H,2-4,16H2,1H3
BWHNGJOLVNWJSU-UHFFFAOYSA-N
CSID:751704, http://www.chemspider.com/Chemical-Structure.751704.html (accessed 18:13, Apr 29, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.95 (Adapted Stein & Brown method) Melting Pt (deg C): 163.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-007 (Modified Grain method) Subcooled liquid VP: 6.3E-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): 7.185 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 67.428 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.131E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -7.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.992 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5621 Biowin2 (Non-Linear Model) : 0.2185 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2485 (months ) Biowin4 (Primary Survey Model) : 3.1402 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1108 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9507 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): 0.00084 Pa (6.3E-006 mm Hg) Log Koa (Koawin est ): 11.992 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00357 Octanol/air (Koa) model: 0.241 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.114 Mackay model : 0.222 Octanol/air (Koa) model: 0.951 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.5108 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.634 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.168 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1607 Log Koc: 3.206 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 = 1.595 (BCF = 39.32) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 2.93E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.206E+006 hours (1.336E+005 days) Half-Life from Model Lake : 3.497E+007 hours (1.457E+006 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 0.00151 1.27 1000 Water 8.61 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 3.06 1.3e+004 0 Persistence Time: 2.85e+003 hr
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