Try beta.chemspider
N-[4-(Diethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thiophenyl)-3,6-dimethyl-1-benzofuran-2-carboxamide
CCN(CC)c1ccc(cc1)CN(C2CCS(=O)(=O)C2)C(=O)c3c(c4ccc(cc4o3)C)C
InChI=1S/C26H32N2O4S/c1-5-27(6-2)21-10-8-20(9-11-21)16-28(22-13-14-33(30,31)17-22)26(29)25-19(4)23-12-7-18(3)15-24(23)32-25/h7-12,15,22H,5-6,13-14,16-17H2,1-4H3
LGQZSTMYMDUFGD-UHFFFAOYSA-N
CSID:3249119, http://www.chemspider.com/Chemical-Structure.3249119.html (accessed 17:54, Jun 1, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.87 (Adapted Stein & Brown method) Melting Pt (deg C): 265.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.87E-014 (Modified Grain method) Subcooled liquid VP: 3.4E-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): 0.589 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.44106 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.239E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -14.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.962 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6387 Biowin2 (Non-Linear Model) : 0.1168 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7049 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9520 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3842 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6533 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): 4.53E-009 Pa (3.4E-011 mm Hg) Log Koa (Koawin est ): 17.962 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 662 Octanol/air (Koa) model: 2.25E+005 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 = 309.4268 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.888 Min 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 : 3.258E+005 Log Koc: 5.513 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 = 2.262 (BCF = 182.8) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 1.89E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.706E+012 hours (2.794E+011 days) Half-Life from Model Lake : 7.316E+013 hours (3.048E+012 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 1.55e-005 0.83 1000 Water 4.22 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.21 3.89e+004 0 Persistence Time: 7.97e+003 hr
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