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1-Cyclohexyl-3-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}urea
COc1ccc(cc1OC)c2nc(on2)CNC(=O)NC3CCCCC3
InChI=1S/C18H24N4O4/c1-24-14-9-8-12(10-15(14)25-2)17-21-16(26-22-17)11-19-18(23)20-13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H2,19,20,23)
XEXOSAOSQLDSCS-UHFFFAOYSA-N
CSID:2415939, http://www.chemspider.com/Chemical-Structure.2415939.html (accessed 20:29, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.99 (Adapted Stein & Brown method) Melting Pt (deg C): 220.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.28E-011 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 39.87 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 166.51 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 : 3.02E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.849E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -13.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8398 Biowin2 (Non-Linear Model) : 0.9159 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2865 (weeks-months) Biowin4 (Primary Survey Model) : 3.4820 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1112 Biowin6 (MITI Non-Linear Model): 0.0197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1787 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): 1.36E-006 Pa (1.02E-008 mm Hg) Log Koa (Koawin est ): 16.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21 Octanol/air (Koa) model: 6.14E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.9021 E-12 cm3/molecule-sec Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.041 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1784 Log Koc: 3.251 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 = 1.219 (BCF = 16.56) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 3.02E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.681E+012 hours (1.534E+011 days) Half-Life from Model Lake : 4.015E+013 hours (1.673E+012 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 3.2e-007 4.08 1000 Water 16.1 900 1000 Soil 83.7 1.8e+003 1000 Sediment 0.13 8.1e+003 0 Persistence Time: 1.64e+003 hr
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