Try beta.chemspider
2-[(2-Chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCC3)C(=O)N)Cl
InChI=1S/C15H13ClN2O2S/c16-10-6-2-1-4-8(10)14(20)18-15-12(13(17)19)9-5-3-7-11(9)21-15/h1-2,4,6H,3,5,7H2,(H2,17,19)(H,18,20)
PVBDFIKTSBQFOY-UHFFFAOYSA-N
CSID:612035, http://www.chemspider.com/Chemical-Structure.612035.html (accessed 13:37, May 4, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.49 (Adapted Stein & Brown method) Melting Pt (deg C): 238.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.58E-012 (Modified Grain method) Subcooled liquid VP: 1.12E-009 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): 11.96 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.719 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.969E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -11.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9420 Biowin2 (Non-Linear Model) : 0.9514 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0255 (months ) Biowin4 (Primary Survey Model) : 3.4934 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0416 Biowin6 (MITI Non-Linear Model): 0.0089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4472 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): 1.49E-007 Pa (1.12E-009 mm Hg) Log Koa (Koawin est ): 14.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.1 Octanol/air (Koa) model: 63.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.1014 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.741 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 636.3 Log Koc: 2.804 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 = 1.905 (BCF = 80.34) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 2.28E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.599E+009 hours (1.916E+008 days) Half-Life from Model Lake : 5.017E+010 hours (2.091E+009 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.00135 1.48 1000 Water 9.61 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.611 1.3e+004 0 Persistence Time: 2.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight