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1-[1-(Adamantan-1-yl)ethyl]-3-(1-naphthyl)urea
CC(C12CC3CC(C1)CC(C3)C2)NC(=O)Nc4cccc5c4cccc5
InChI=1S/C23H28N2O/c1-15(23-12-16-9-17(13-23)11-18(10-16)14-23)24-22(26)25-21-8-4-6-19-5-2-3-7-20(19)21/h2-8,15-18H,9-14H2,1H3,(H2,24,25,26)
UGNNBMJGHRKZQA-UHFFFAOYSA-N
CSID:2838820, http://www.chemspider.com/Chemical-Structure.2838820.html (accessed 07:57, Apr 26, 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) = 6.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.98 (Adapted Stein & Brown method) Melting Pt (deg C): 210.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.96E-010 (Modified Grain method) Subcooled liquid VP: 3.68E-008 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): 0.02515 log Kow used: 6.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0042786 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.35E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.220E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.32 (KowWin est) Log Kaw used: -8.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.787 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3977 Biowin2 (Non-Linear Model) : 0.0250 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2169 (months ) Biowin4 (Primary Survey Model) : 3.1915 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0940 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0133 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): 4.91E-006 Pa (3.68E-008 mm Hg) Log Koa (Koawin est ): 14.787 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.611 Octanol/air (Koa) model: 150 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.2592 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.557 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.916E+006 Log Koc: 6.282 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 = 4.169 (BCF = 1.477e+004) log Kow used: 6.32 (estimated) Volatilization from Water: Henry LC: 8.35E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.309E+007 hours (5.454E+005 days) Half-Life from Model Lake : 1.428E+008 hours (5.95E+006 days) Removal In Wastewater Treatment: Total removal: 93.13 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.35 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 0.00439 1.11 1000 Water 1.95 1.44e+003 1000 Soil 41.9 2.88e+003 1000 Sediment 56.1 1.3e+004 0 Persistence Time: 5.03e+003 hr
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