1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-4-[(difluoromethyl)sulfanyl]-5-[(2-pyridinylmethyl)amino]-1H-pyrazole-3-carbonitrile
c1ccnc(c1)CNc2c(c(nn2c3c(cc(cc3Cl)C(F)(F)F)Cl)C#N)SC(F)F
InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2
MWMQNVGAHVXSPE-UHFFFAOYSA-N
CSID:11677344, http://www.chemspider.com/Chemical-Structure.11677344.html (accessed 17:05, Apr 19, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.44 (Adapted Stein & Brown method) Melting Pt (deg C): 224.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.86E-011 (Modified Grain method) Subcooled liquid VP: 6.58E-009 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): 0.4715 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16967 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.85E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.704E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -15.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.601 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4543 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7492 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3372 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8357 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3510 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): 8.77E-007 Pa (6.58E-009 mm Hg) Log Koa (Koawin est ): 20.601 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.42 Octanol/air (Koa) model: 9.79E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.8312 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.801 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.376E+005 Log Koc: 5.805 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 = 3.135 (BCF = 1364) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 5.85E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.225E+014 hours (9.271E+012 days) Half-Life from Model Lake : 2.427E+015 hours (1.011E+014 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 1.7e-009 5.6 1000 Water 2.94 4.32e+003 1000 Soil 83.4 8.64e+003 1000 Sediment 13.6 3.89e+004 0 Persistence Time: 9.42e+003 hr
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