Try beta.chemspider
N~1~,N~1~'-[1,3-Phenylenebis(methylene)]bis[N~2~-(2-furylmethyl)ethanediamide]
c1cc(cc(c1)CNC(=O)C(=O)NCc2ccco2)CNC(=O)C(=O)NCc3ccco3
InChI=1S/C22H22N4O6/c27-19(21(29)25-13-17-6-2-8-31-17)23-11-15-4-1-5-16(10-15)12-24-20(28)22(30)26-14-18-7-3-9-32-18/h1-10H,11-14H2,(H,23,27)(H,24,28)(H,25,29)(H,26,30)
CASUHSYWKAPYDI-UHFFFAOYSA-N
CSID:2127572, http://www.chemspider.com/Chemical-Structure.2127572.html (accessed 00:42, 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) = 0.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 792.27 (Adapted Stein & Brown method) Melting Pt (deg C): 349.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-019 (Modified Grain method) Subcooled liquid VP: 5.31E-016 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): 602.7 log Kow used: 0.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.015E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.55 (KowWin est) Log Kaw used: -23.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.473 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3794 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0134 (months ) Biowin4 (Primary Survey Model) : 4.0369 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2263 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4191 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): 7.08E-014 Pa (5.31E-016 mm Hg) Log Koa (Koawin est ): 24.473 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.24E+007 Octanol/air (Koa) model: 7.29E+011 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 = 237.3176 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.541 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 9.385E+005 Log Koc: 5.972 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 = 0.500 (BCF = 3.162) log Kow used: 0.55 (estimated) Volatilization from Water: Henry LC: 2.92E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.198E+022 hours (1.749E+021 days) Half-Life from Model Lake : 4.58E+023 hours (1.908E+022 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.74e-009 1.08 1000 Water 47 1.44e+003 1000 Soil 52.9 2.88e+003 1000 Sediment 0.0947 1.3e+004 0 Persistence Time: 1.21e+003 hr
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