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1-[2-(Adamantan-1-yl)ethyl]-3-(3-fluoro-4-methylphenyl)urea
Cc1ccc(cc1F)NC(=O)NCCC23CC4CC(C2)CC(C4)C3
InChI=1S/C20H27FN2O/c1-13-2-3-17(9-18(13)21)23-19(24)22-5-4-20-10-14-6-15(11-20)8-16(7-14)12-20/h2-3,9,14-16H,4-8,10-12H2,1H3,(H2,22,23,24)
TZKMLWGQEKPVTE-UHFFFAOYSA-N
CSID:12724015, http://www.chemspider.com/Chemical-Structure.12724015.html (accessed 06:46, 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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.01 (Adapted Stein & Brown method) Melting Pt (deg C): 184.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-008 (Modified Grain method) Subcooled liquid VP: 8.69E-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): 0.06482 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.035401 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 : 1.10E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.261E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -7.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3490 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7750 (months ) Biowin4 (Primary Survey Model) : 3.1625 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1347 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7060 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): 0.000116 Pa (8.69E-007 mm Hg) Log Koa (Koawin est ): 13.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0259 Octanol/air (Koa) model: 5.09 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.483 Mackay model : 0.674 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.0706 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.394 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.579 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.335E+004 Log Koc: 4.921 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 = 3.896 (BCF = 7876) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 1.1E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.676E+005 hours (4.031E+004 days) Half-Life from Model Lake : 1.056E+007 hours (4.398E+005 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 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 0.00544 2.79 1000 Water 2.57 1.44e+003 1000 Soil 48.7 2.88e+003 1000 Sediment 48.7 1.3e+004 0 Persistence Time: 4.87e+003 hr
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