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N~1~,N~1~'-[1,3-Phenylenebis(methylene)]bis[N~2~-(3-methoxypropyl)ethanediamide]
COCCCNC(=O)C(=O)NCc1cccc(c1)CNC(=O)C(=O)NCCCOC
InChI=1S/C20H30N4O6/c1-29-10-4-8-21-17(25)19(27)23-13-15-6-3-7-16(12-15)14-24-20(28)18(26)22-9-5-11-30-2/h3,6-7,12H,4-5,8-11,13-14H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)(H,24,28)
JZDMIGNEYFGQMO-UHFFFAOYSA-N
CSID:3648548, http://www.chemspider.com/Chemical-Structure.3648548.html (accessed 23:25, Jul 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) = -1.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 758.00 (Adapted Stein & Brown method) Melting Pt (deg C): 333.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-018 (Modified Grain method) Subcooled liquid VP: 4.56E-015 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): 1098 log Kow used: -1.18 (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 : 1.92E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.442E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.18 (KowWin est) Log Kaw used: -25.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6923 Biowin2 (Non-Linear Model) : 0.7142 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0314 (months ) Biowin4 (Primary Survey Model) : 4.0404 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1835 Biowin6 (MITI Non-Linear Model): 0.0295 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3495 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): 6.08E-013 Pa (4.56E-015 mm Hg) Log Koa (Koawin est ): 23.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.93E+006 Octanol/air (Koa) model: 2.07E+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 = 74.8349 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.715 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 : 782.3 Log Koc: 2.893 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: -1.18 (estimated) Volatilization from Water: Henry LC: 1.92E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.268E+023 hours (2.612E+022 days) Half-Life from Model Lake : 6.838E+024 hours (2.849E+023 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.23e-011 3.43 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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