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1-[8-Ethyl-2-(2-furyl)-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-(4-methylphenyl)urea
CCN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)NC(=O)NC5=CC=C(C=C5)C
InChI=1S/C20H18N8O2/c1-3-27-11-14-16(25-27)23-19(24-20(29)21-13-8-6-12(2)7-9-13)28-18(14)22-17(26-28)15-5-4-10-30-15/h4-11H,3H2,1-2H3,(H2,21,23,24,25,29)
VWSPWOIXVVRAKZ-UHFFFAOYSA-N
CSID:9113512, http://www.chemspider.com/Chemical-Structure.9113512.html (accessed 13:41, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.28 (Adapted Stein & Brown method) Melting Pt (deg C): 272.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-014 (Modified Grain method) Subcooled liquid VP: 1.26E-011 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): 0.1568 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.5673 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 : 4.46E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.902E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -14.739 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.449 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6106 Biowin2 (Non-Linear Model) : 0.1064 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2350 (months ) Biowin4 (Primary Survey Model) : 3.1986 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3280 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3527 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): 1.68E-009 Pa (1.26E-011 mm Hg) Log Koa (Koawin est ): 18.449 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+003 Octanol/air (Koa) model: 6.9E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.9101 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.738 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.73E+004 Log Koc: 4.758 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 = 2.154 (BCF = 142.7) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 4.46E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.633E+013 hours (1.097E+012 days) Half-Life from Model Lake : 2.873E+014 hours (1.197E+013 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 2.87e-005 1.48 1000 Water 8.87 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.3 1.3e+004 0 Persistence Time: 2.87e+003 hr
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