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3-Amino-5-(4-fluorophenyl)-2-thiophenecarbonitrile
c1cc(ccc1c2cc(c(s2)C#N)N)F
InChI=1S/C11H7FN2S/c12-8-3-1-7(2-4-8)10-5-9(14)11(6-13)15-10/h1-5H,14H2
TYZQYMLLLAZYPN-UHFFFAOYSA-N
CSID:2017578, http://www.chemspider.com/Chemical-Structure.2017578.html (accessed 06:24, Aug 7, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.14 (Adapted Stein & Brown method) Melting Pt (deg C): 137.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-006 (Modified Grain method) Subcooled liquid VP: 2.97E-005 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): 56.88 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 106.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.96E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.111E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -7.436 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.396 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0931 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0926 (months ) Biowin4 (Primary Survey Model) : 3.3727 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0353 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0811 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): 0.00396 Pa (2.97E-005 mm Hg) Log Koa (Koawin est ): 10.396 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000758 Octanol/air (Koa) model: 0.00611 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0266 Mackay model : 0.0571 Octanol/air (Koa) model: 0.328 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.4460 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.066 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0419 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 899.5 Log Koc: 2.954 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 = 1.578 (BCF = 37.81) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 8.96E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.653E+005 hours (4.022E+004 days) Half-Life from Model Lake : 1.053E+007 hours (4.388E+005 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 0.00441 2.13 1000 Water 11.3 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.257 1.3e+004 0 Persistence Time: 2.53e+003 hr
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