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1-(5-Ethyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CCc1nnc(s1)NC(=O)Nc2ccc(cc2)OC
InChI=1S/C12H14N4O2S/c1-3-10-15-16-12(19-10)14-11(17)13-8-4-6-9(18-2)7-5-8/h4-7H,3H2,1-2H3,(H2,13,14,16,17)
OYIXOMRUKSNEOP-UHFFFAOYSA-N
CSID:2489301, http://www.chemspider.com/Chemical-Structure.2489301.html (accessed 15:53, Apr 23, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.29 (Adapted Stein & Brown method) Melting Pt (deg C): 197.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-009 (Modified Grain method) Subcooled liquid VP: 1.72E-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): 201.2 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.787 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 : 2.79E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.751E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -12.943 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8016 Biowin2 (Non-Linear Model) : 0.8678 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4511 (weeks-months) Biowin4 (Primary Survey Model) : 3.4548 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0573 Biowin6 (MITI Non-Linear Model): 0.0221 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3514 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): 2.29E-005 Pa (1.72E-007 mm Hg) Log Koa (Koawin est ): 15.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.131 Octanol/air (Koa) model: 374 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.825 Mackay model : 0.913 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.5303 E-12 cm3/molecule-sec Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.247 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.869 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 162.8 Log Koc: 2.212 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 = 1.023 (BCF = 10.54) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 2.79E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.501E+011 hours (1.459E+010 days) Half-Life from Model Lake : 3.819E+012 hours (1.591E+011 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 1.91e-007 6.49 1000 Water 19.1 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 1.54e+003 hr
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