Try beta.chemspider
1-{[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-ethyl-3-propylurea
CCCNC(=O)N(CC)Cc1nc(no1)c2ccc(c(c2)OC)OC
InChI=1S/C17H24N4O4/c1-5-9-18-17(22)21(6-2)11-15-19-16(20-25-15)12-7-8-13(23-3)14(10-12)24-4/h7-8,10H,5-6,9,11H2,1-4H3,(H,18,22)
QRPMPWMDWOEZFA-UHFFFAOYSA-N
CSID:2415949, http://www.chemspider.com/Chemical-Structure.2415949.html (accessed 03:06, Jul 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.15 (Adapted Stein & Brown method) Melting Pt (deg C): 212.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-010 (Modified Grain method) Subcooled liquid VP: 2.88E-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): 148.9 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 92.139 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 : 8.54E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.082E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -13.457 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.367 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8455 Biowin2 (Non-Linear Model) : 0.9281 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3130 (weeks-months) Biowin4 (Primary Survey Model) : 3.4993 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1849 Biowin6 (MITI Non-Linear Model): 0.0361 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6582 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): 3.84E-006 Pa (2.88E-008 mm Hg) Log Koa (Koawin est ): 15.367 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.781 Octanol/air (Koa) model: 571 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.8262 E-12 cm3/molecule-sec Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.385 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3330 Log Koc: 3.522 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 = 0.768 (BCF = 5.868) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 8.54E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.28E+012 hours (5.332E+010 days) Half-Life from Model Lake : 1.396E+013 hours (5.817E+011 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 3.72e-007 4.77 1000 Water 24.7 900 1000 Soil 75.2 1.8e+003 1000 Sediment 0.0863 8.1e+003 0 Persistence Time: 1.38e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight