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5-[(4-Chloro-3-methylphenoxy)methyl]-N-[4-(diethylamino)phenyl]-2-furamide
CCN(CC)c1ccc(cc1)NC(=O)c2ccc(o2)COc3ccc(c(c3)C)Cl
InChI=1S/C23H25ClN2O3/c1-4-26(5-2)18-8-6-17(7-9-18)25-23(27)22-13-11-20(29-22)15-28-19-10-12-21(24)16(3)14-19/h6-14H,4-5,15H2,1-3H3,(H,25,27)
LXZQAVWYPVPTEW-UHFFFAOYSA-N
CSID:872574, http://www.chemspider.com/Chemical-Structure.872574.html (accessed 03:29, May 7, 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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.13 (Adapted Stein & Brown method) Melting Pt (deg C): 237.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.73E-012 (Modified Grain method) Subcooled liquid VP: 1.14E-009 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): 0.02061 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0033418 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.511E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: -11.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.225 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5600 Biowin2 (Non-Linear Model) : 0.1713 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6381 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0127 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1137 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3760 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): 1.52E-007 Pa (1.14E-009 mm Hg) Log Koa (Koawin est ): 17.225 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.7 Octanol/air (Koa) model: 4.12E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.3358 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.616 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 : 1.571E+005 Log Koc: 5.196 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 = 3.891 (BCF = 7778) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 1.33E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.945E+009 hours (3.727E+008 days) Half-Life from Model Lake : 9.759E+010 hours (4.066E+009 days) Removal In Wastewater Treatment: Total removal: 91.98 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.21 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 0.000169 1.23 1000 Water 1.25 4.32e+003 1000 Soil 61 8.64e+003 1000 Sediment 37.8 3.89e+004 0 Persistence Time: 1.27e+004 hr
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