Try beta.chemspider
2-{[2-(2,3-Dimethylphenoxy)propanoyl]amino}-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Cc1cccc(c1C)OC(C)C(=O)Nc2c(c3c(s2)CCCC3)C(=O)NCC4CCCO4
InChI=1S/C25H32N2O4S/c1-15-8-6-11-20(16(15)2)31-17(3)23(28)27-25-22(19-10-4-5-12-21(19)32-25)24(29)26-14-18-9-7-13-30-18/h6,8,11,17-18H,4-5,7,9-10,12-14H2,1-3H3,(H,26,29)(H,27,28)
VAGWGLYGIPRBIR-UHFFFAOYSA-N
CSID:2210525, http://www.chemspider.com/Chemical-Structure.2210525.html (accessed 07:54, Jul 6, 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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.17 (Adapted Stein & Brown method) Melting Pt (deg C): 293.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.95E-016 (Modified Grain method) Subcooled liquid VP: 8.69E-013 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): 0.01344 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65976 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.42E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.001E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: -13.854 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.714 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9537 Biowin2 (Non-Linear Model) : 0.9541 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7155 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3931 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0899 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4324 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): 1.16E-010 Pa (8.69E-013 mm Hg) Log Koa (Koawin est ): 19.714 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.59E+004 Octanol/air (Koa) model: 1.27E+007 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 = 244.4328 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.525 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 : 1.025E+004 Log Koc: 4.011 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 = 3.811 (BCF = 6469) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 3.42E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.658E+012 hours (1.524E+011 days) Half-Life from Model Lake : 3.991E+013 hours (1.663E+012 days) Removal In Wastewater Treatment: Total removal: 91.45 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.69 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 0.000722 1.05 1000 Water 1.43 4.32e+003 1000 Soil 61.4 8.64e+003 1000 Sediment 37.1 3.89e+004 0 Persistence Time: 1.18e+004 hr
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