Try beta.chemspider
N-(2-{[2-(3,4-Dimethoxyphenyl)ethyl](2-furylmethyl)amino}-2-oxoethyl)-N-(2-methoxyethyl)-2,2-dimethylpropanamide
CC(C)(C)C(=O)N(CCOC)CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2ccco2
InChI=1S/C25H36N2O6/c1-25(2,3)24(29)27(13-15-30-4)18-23(28)26(17-20-8-7-14-33-20)12-11-19-9-10-21(31-5)22(16-19)32-6/h7-10,14,16H,11-13,15,17-18H2,1-6H3
KNUKIZBWMBZJRN-UHFFFAOYSA-N
CSID:3596504, http://www.chemspider.com/Chemical-Structure.3596504.html (accessed 05:11, Jul 9, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.56 (Adapted Stein & Brown method) Melting Pt (deg C): 240.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-012 (Modified Grain method) Subcooled liquid VP: 7.79E-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): 4.207 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.984 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.186E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -13.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.162 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7358 Biowin2 (Non-Linear Model) : 0.8547 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6611 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5166 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1928 Biowin6 (MITI Non-Linear Model): 0.0229 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6103 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): 1.04E-007 Pa (7.79E-010 mm Hg) Log Koa (Koawin est ): 16.162 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.9 Octanol/air (Koa) model: 3.56E+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 = 213.9086 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.600 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 : 1.974E+004 Log Koc: 4.295 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 = 1.538 (BCF = 34.53) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 1.37E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.172E+011 hours (3.822E+010 days) Half-Life from Model Lake : 1.001E+013 hours (4.169E+011 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 5.51e-006 1.2 1000 Water 7.49 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 0.168 3.89e+004 0 Persistence Time: 6.21e+003 hr
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