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1-[4-(Decyloxy)phenyl]-3-(2-furylmethyl)urea
CCCCCCCCCCOc1ccc(cc1)NC(=O)NCc2ccco2
InChI=1S/C22H32N2O3/c1-2-3-4-5-6-7-8-9-16-26-20-14-12-19(13-15-20)24-22(25)23-18-21-11-10-17-27-21/h10-15,17H,2-9,16,18H2,1H3,(H2,23,24,25)
NSWWDKMDOULHIJ-UHFFFAOYSA-N
CSID:2362725, http://www.chemspider.com/Chemical-Structure.2362725.html (accessed 01:03, May 10, 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) = 6.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.03 (Adapted Stein & Brown method) Melting Pt (deg C): 211.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-010 (Modified Grain method) Subcooled liquid VP: 3.08E-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): 0.007765 log Kow used: 6.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0033982 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 : 2.70E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.014E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.75 (KowWin est) Log Kaw used: -8.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8105 Biowin2 (Non-Linear Model) : 0.8595 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6162 (weeks-months) Biowin4 (Primary Survey Model) : 3.6565 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2461 Biowin6 (MITI Non-Linear Model): 0.0908 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1754 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): 4.11E-006 Pa (3.08E-008 mm Hg) Log Koa (Koawin est ): 15.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.731 Octanol/air (Koa) model: 1.25E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.1883 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.787 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.643E+005 Log Koc: 5.216 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 = 2.998 (BCF = 995.5) log Kow used: 6.75 (estimated) Volatilization from Water: Henry LC: 2.7E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.185E+007 hours (1.744E+006 days) Half-Life from Model Lake : 4.566E+008 hours (1.902E+007 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.92 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 0.00331 1.57 1000 Water 1.99 900 1000 Soil 40.3 1.8e+003 1000 Sediment 57.7 8.1e+003 0 Persistence Time: 3.76e+003 hr
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