Try beta.chemspider
2-[(2-Fluorobenzoyl)amino]-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCCC3)C(=O)NCC4CCCO4)F
InChI=1S/C21H23FN2O3S/c22-16-9-3-1-7-14(16)19(25)24-21-18(15-8-2-4-10-17(15)28-21)20(26)23-12-13-6-5-11-27-13/h1,3,7,9,13H,2,4-6,8,10-12H2,(H,23,26)(H,24,25)
BVQQEFHMRLSSHZ-UHFFFAOYSA-N
CSID:2398773, http://www.chemspider.com/Chemical-Structure.2398773.html (accessed 12:23, Apr 26, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.04 (Adapted Stein & Brown method) Melting Pt (deg C): 268.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5E-014 (Modified Grain method) Subcooled liquid VP: 2.34E-011 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): 0.4987 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1434 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.310E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -13.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.607 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0718 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6360 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5446 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1312 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7168 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): 3.12E-009 Pa (2.34E-011 mm Hg) Log Koa (Koawin est ): 17.607 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 962 Octanol/air (Koa) model: 9.93E+004 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 = 204.4576 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.628 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 : 2022 Log Koc: 3.306 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 = 2.702 (BCF = 503.2) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 1.59E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.387E+011 hours (3.078E+010 days) Half-Life from Model Lake : 8.059E+012 hours (3.358E+011 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.000178 1.26 1000 Water 3.69 4.32e+003 1000 Soil 91.7 8.64e+003 1000 Sediment 4.62 3.89e+004 0 Persistence Time: 8.4e+003 hr
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