1-Ethyl-3-{3-[3-(1-piperidinylmethyl)phenoxy]propyl}urea
CCNC(=O)NCCCOc1cccc(c1)CN2CCCCC2
InChI=1S/C18H29N3O2/c1-2-19-18(22)20-10-7-13-23-17-9-6-8-16(14-17)15-21-11-4-3-5-12-21/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H2,19,20,22)
SVCQBXMFONNZHX-UHFFFAOYSA-N
CSID:114542, http://www.chemspider.com/Chemical-Structure.114542.html (accessed 02:06, Sep 22, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.12 (Adapted Stein & Brown method) Melting Pt (deg C): 192.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.11E-009 (Modified Grain method) Subcooled liquid VP: 3.46E-007 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): 17.27 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 317.21 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 : 1.01E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.487E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -12.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.594 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5221 Biowin2 (Non-Linear Model) : 0.1821 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1803 (months ) Biowin4 (Primary Survey Model) : 3.1760 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1461 Biowin6 (MITI Non-Linear Model): 0.0503 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0255 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): 4.61E-005 Pa (3.46E-007 mm Hg) Log Koa (Koawin est ): 15.594 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.065 Octanol/air (Koa) model: 964 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.701 Mackay model : 0.839 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.4632 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.732 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.77 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.706E+004 Log Koc: 4.432 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 = 1.768 (BCF = 58.65) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 1.01E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.036E+011 hours (4.317E+009 days) Half-Life from Model Lake : 1.13E+012 hours (4.709E+010 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 2.14e-007 1.46 1000 Water 9.89 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.412 1.3e+004 0 Persistence Time: 2.76e+003 hr
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