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1-(1-Naphthyl)-3-(1-propyl-4-piperidinyl)urea
CCCN1CCC(CC1)NC(=O)Nc2cccc3c2cccc3
InChI=1S/C19H25N3O/c1-2-12-22-13-10-16(11-14-22)20-19(23)21-18-9-5-7-15-6-3-4-8-17(15)18/h3-9,16H,2,10-14H2,1H3,(H2,20,21,23)
XDEOGBGTRRBYQC-UHFFFAOYSA-N
CSID:4971398, http://www.chemspider.com/Chemical-Structure.4971398.html (accessed 19:46, Jun 5, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.79 (Adapted Stein & Brown method) Melting Pt (deg C): 201.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-009 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 5.706 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.831 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 : 3.89E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.027E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -11.799 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.619 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3940 Biowin2 (Non-Linear Model) : 0.0257 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2562 (weeks-months) Biowin4 (Primary Survey Model) : 3.1104 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0511 Biowin6 (MITI Non-Linear Model): 0.0084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3750 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): 1.4E-005 Pa (1.05E-007 mm Hg) Log Koa (Koawin est ): 15.619 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.214 Octanol/air (Koa) model: 1.02E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.886 Mackay model : 0.945 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 315.2279 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.430 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.551E+005 Log Koc: 5.191 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 = 2.245 (BCF = 175.6) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 3.89E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.656E+010 hours (1.107E+009 days) Half-Life from Model Lake : 2.898E+011 hours (1.207E+010 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 3.47e-006 0.814 1000 Water 11.2 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.73 8.1e+003 0 Persistence Time: 1.87e+003 hr
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