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N-(2-{[2-(3,4-Dimethoxyphenyl)ethyl][(5-methyl-2-furyl)methyl]amino}-2-oxoethyl)-N-(2-methoxyethyl)-3,3-dimethylbutanamide
Cc1ccc(o1)CN(CCc2ccc(c(c2)OC)OC)C(=O)CN(CCOC)C(=O)CC(C)(C)C
InChI=1S/C27H40N2O6/c1-20-8-10-22(35-20)18-28(13-12-21-9-11-23(33-6)24(16-21)34-7)26(31)19-29(14-15-32-5)25(30)17-27(2,3)4/h8-11,16H,12-15,17-19H2,1-7H3
PMJADFRBANJPAG-UHFFFAOYSA-N
CSID:3202204, http://www.chemspider.com/Chemical-Structure.3202204.html (accessed 06:37, Jun 17, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.77 (Adapted Stein & Brown method) Melting Pt (deg C): 251.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.65E-013 (Modified Grain method) Subcooled liquid VP: 1.95E-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): 0.3619 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8473 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.181E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -13.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7771 Biowin2 (Non-Linear Model) : 0.8756 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5242 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4076 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1920 Biowin6 (MITI Non-Linear Model): 0.0189 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8606 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): 2.6E-008 Pa (1.95E-010 mm Hg) Log Koa (Koawin est ): 17.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 115 Octanol/air (Koa) model: 2.66E+004 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 = 241.9921 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.530 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 : 5.707E+004 Log Koc: 4.756 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 = 2.338 (BCF = 217.6) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 2.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.439E+011 hours (2.683E+010 days) Half-Life from Model Lake : 7.024E+012 hours (2.927E+011 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 2.63e-005 1.06 1000 Water 4.11 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 1.54 3.89e+004 0 Persistence Time: 8.06e+003 hr
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