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N-(4-Chlorophenyl)-2-{5-[2-chloro-5-(trifluoromethyl)phenyl]-2-furoyl}hydrazinecarbothioamide
c1cc(ccc1NC(=S)NNC(=O)c2ccc(o2)c3cc(ccc3Cl)C(F)(F)F)Cl
InChI=1S/C19H12Cl2F3N3O2S/c20-11-2-4-12(5-3-11)25-18(30)27-26-17(28)16-8-7-15(29-16)13-9-10(19(22,23)24)1-6-14(13)21/h1-9H,(H,26,28)(H2,25,27,30)
OMIBYOBNXMMXAP-UHFFFAOYSA-N
CSID:11972737, http://www.chemspider.com/Chemical-Structure.11972737.html (accessed 19:50, Jul 6, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.64 (Adapted Stein & Brown method) Melting Pt (deg C): 255.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.74E-013 (Modified Grain method) Subcooled liquid VP: 1.22E-010 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): 0.01834 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0031738 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.54E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.273E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -11.457 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.027 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1534 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1707 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7638 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8068 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3952 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): 1.63E-008 Pa (1.22E-010 mm Hg) Log Koa (Koawin est ): 17.027 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 184 Octanol/air (Koa) model: 2.61E+004 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 = 59.9076 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.142 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 : 1.146E+005 Log Koc: 5.059 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 = 3.588 (BCF = 3874) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 8.54E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.493E+010 hours (6.221E+008 days) Half-Life from Model Lake : 1.629E+011 hours (6.787E+009 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.00122 4.28 1000 Water 1.88 4.32e+003 1000 Soil 68.6 8.64e+003 1000 Sediment 29.5 3.89e+004 0 Persistence Time: 1.11e+004 hr
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