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1-{3-[4-(4-Methoxyphenyl)-1-piperazinyl]propyl}-3-phenylurea
COc1ccc(cc1)N2CCN(CC2)CCCNC(=O)Nc3ccccc3
InChI=1S/C21H28N4O2/c1-27-20-10-8-19(9-11-20)25-16-14-24(15-17-25)13-5-12-22-21(26)23-18-6-3-2-4-7-18/h2-4,6-11H,5,12-17H2,1H3,(H2,22,23,26)
BLBMCQZYNKYIHZ-UHFFFAOYSA-N
CSID:2220372, http://www.chemspider.com/Chemical-Structure.2220372.html (accessed 23:13, Jun 15, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.02 (Adapted Stein & Brown method) Melting Pt (deg C): 221.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.16E-011 (Modified Grain method) Subcooled liquid VP: 9.03E-009 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): 9.607 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.29 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 : 1.56E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.613E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -15.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.355 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4216 Biowin2 (Non-Linear Model) : 0.0677 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8392 (months ) Biowin4 (Primary Survey Model) : 2.8221 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0570 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2580 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): 1.2E-006 Pa (9.03E-009 mm Hg) Log Koa (Koawin est ): 18.355 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.49 Octanol/air (Koa) model: 5.56E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 296.8019 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.947 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.772E+004 Log Koc: 4.577 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 = 1.732 (BCF = 53.95) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 1.56E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.204E+013 hours (3.002E+012 days) Half-Life from Model Lake : 7.859E+014 hours (3.275E+013 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 1.12e-008 0.865 1000 Water 10.1 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.37 1.3e+004 0 Persistence Time: 2.74e+003 hr
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