3-(3-Acetyl-4-{2-hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}phenyl)-1,1-diethylurea
CCN(CC)C(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O
InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)
JOATXPAWOHTVSZ-UHFFFAOYSA-N
CSID:2563, http://www.chemspider.com/Chemical-Structure.2563.html (accessed 09:34, Sep 30, 2023)
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) = 1.93 Log Kow (Exper. database match) = 1.92 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.63 (Adapted Stein & Brown method) Melting Pt (deg C): 222.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.93E-012 (Modified Grain method) MP (exp database): 110-112 deg C Subcooled liquid VP: 4.06E-011 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): 93.92 log Kow used: 1.92 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9401.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.27E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.153E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (exp database) Log Kaw used: -18.591 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.511 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8342 Biowin2 (Non-Linear Model) : 0.4799 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2522 (weeks-months) Biowin4 (Primary Survey Model) : 3.3744 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3322 Biowin6 (MITI Non-Linear Model): 0.0448 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2276 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): 5.41E-009 Pa (4.06E-011 mm Hg) Log Koa (Koawin est ): 20.511 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 554 Octanol/air (Koa) model: 7.96E+007 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 = 132.8175 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.966 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 : 50.1 Log Koc: 1.700 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 = -0.712 (BCF = 0.1943) log Kow used: 1.92 (expkow database) Volatilization from Water: Henry LC: 6.27E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.819E+017 hours (7.58E+015 days) Half-Life from Model Lake : 1.984E+018 hours (8.269E+016 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 1.04e-010 1.93 1000 Water 24.5 900 1000 Soil 75.4 1.8e+003 1000 Sediment 0.0865 8.1e+003 0 Persistence Time: 1.38e+003 hr
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