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1-Allyl-3-[1-(3-fluorobenzyl)-1H-pyrazol-4-yl]thiourea
C=CCNC(=S)Nc1cnn(c1)Cc2cccc(c2)F
InChI=1S/C14H15FN4S/c1-2-6-16-14(20)18-13-8-17-19(10-13)9-11-4-3-5-12(15)7-11/h2-5,7-8,10H,1,6,9H2,(H2,16,18,20)
UGKZKGOCFVNCPZ-UHFFFAOYSA-N
CSID:3964188, http://www.chemspider.com/Chemical-Structure.3964188.html (accessed 03:04, Jul 15, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.93 (Adapted Stein & Brown method) Melting Pt (deg C): 167.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-007 (Modified Grain method) Subcooled liquid VP: 6.67E-006 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): 595.9 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3699 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.443E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -7.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.629 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0095 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0964 (months ) Biowin4 (Primary Survey Model) : 3.6477 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0539 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5063 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): 0.000889 Pa (6.67E-006 mm Hg) Log Koa (Koawin est ): 10.629 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00337 Octanol/air (Koa) model: 0.0104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.109 Mackay model : 0.213 Octanol/air (Koa) model: 0.455 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 298.9202 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.763 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 628.4 Log Koc: 2.798 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 = 1.444 (BCF = 27.8) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 3.46E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.883E+006 hours (1.201E+005 days) Half-Life from Model Lake : 3.146E+007 hours (1.311E+006 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 0.00197 0.828 1000 Water 12.4 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.189 1.3e+004 0 Persistence Time: 2.43e+003 hr
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