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N-[(5-Bromo-2-furyl)methyl]-N-(1,1-dioxidotetrahydro-3-thiophenyl)-1-naphthamide
c1ccc2c(c1)cccc2C(=O)N(Cc3ccc(o3)Br)C4CCS(=O)(=O)C4
InChI=1S/C20H18BrNO4S/c21-19-9-8-16(26-19)12-22(15-10-11-27(24,25)13-15)20(23)18-7-3-5-14-4-1-2-6-17(14)18/h1-9,15H,10-13H2
URGKTYRFQJFDED-UHFFFAOYSA-N
CSID:12260492, http://www.chemspider.com/Chemical-Structure.12260492.html (accessed 05:24, Jul 8, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.68 (Adapted Stein & Brown method) Melting Pt (deg C): 241.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-012 (Modified Grain method) Subcooled liquid VP: 6.86E-010 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): 7.116 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5609 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.553E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -13.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6339 Biowin2 (Non-Linear Model) : 0.0875 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0182 (months ) Biowin4 (Primary Survey Model) : 3.2528 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2384 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9186 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): 9.15E-008 Pa (6.86E-010 mm Hg) Log Koa (Koawin est ): 15.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32.8 Octanol/air (Koa) model: 1.47E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.6564 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.432 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.133E+005 Log Koc: 5.054 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 = 1.402 (BCF = 25.25) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 2.2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.635E+011 hours (2.348E+010 days) Half-Life from Model Lake : 6.147E+012 hours (2.561E+011 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 2.48e-005 2.86 1000 Water 12.4 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.169 1.3e+004 0 Persistence Time: 2.54e+003 hr
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