N-(2-Chlorophenyl)-N-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
CN(c1ccccc1Cl)C(=O)c2cc3c(s2)-c4ccccc4OC3
InChI=1S/C19H14ClNO2S/c1-21(15-8-4-3-7-14(15)20)19(22)17-10-12-11-23-16-9-5-2-6-13(16)18(12)24-17/h2-10H,11H2,1H3
PCSYEOAUKWBYOX-UHFFFAOYSA-N
CSID:20280816, http://www.chemspider.com/Chemical-Structure.20280816.html (accessed 10:29, Apr 20, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.84 (Adapted Stein & Brown method) Melting Pt (deg C): 213.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-010 (Modified Grain method) Subcooled liquid VP: 2.33E-008 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): 0.03667 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.089022 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.898E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -9.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.943 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7378 Biowin2 (Non-Linear Model) : 0.7068 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0939 (months ) Biowin4 (Primary Survey Model) : 3.4516 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0002 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9018 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): 3.11E-006 Pa (2.33E-008 mm Hg) Log Koa (Koawin est ): 13.943 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.966 Octanol/air (Koa) model: 21.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.3734 E-12 cm3/molecule-sec Half-Life = 0.330 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.965 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.182E+004 Log Koc: 4.072 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 = 2.981 (BCF = 956.8) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 1.68E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.574E+007 hours (2.739E+006 days) Half-Life from Model Lake : 7.172E+008 hours (2.988E+007 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 0.0037 7.93 1000 Water 7.01 1.44e+003 1000 Soil 79.9 2.88e+003 1000 Sediment 13.1 1.3e+004 0 Persistence Time: 3.23e+003 hr
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