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N-[3-Chloro-4-(trifluoromethyl)phenyl]-3,5-dinitro-2-thiophenamine
c1cc(c(cc1Nc2c(cc(s2)[N+](=O)[O-])[N+](=O)[O-])Cl)C(F)(F)F
InChI=1S/C11H5ClF3N3O4S/c12-7-3-5(1-2-6(7)11(13,14)15)16-10-8(17(19)20)4-9(23-10)18(21)22/h1-4,16H
XBELGXHGZAHGDG-UHFFFAOYSA-N
CSID:168068, http://www.chemspider.com/Chemical-Structure.168068.html (accessed 03:39, Apr 26, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.53 (Adapted Stein & Brown method) Melting Pt (deg C): 180.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-008 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 0.3767 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1818 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.328E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -8.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9742 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1929 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5524 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8234 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6539 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): 0.000188 Pa (1.41E-006 mm Hg) Log Koa (Koawin est ): 12.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.016 Octanol/air (Koa) model: 2.35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.366 Mackay model : 0.561 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.8416 E-12 cm3/molecule-sec Half-Life = 0.513 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.158 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.463 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.639E+004 Log Koc: 4.215 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 = 2.653 (BCF = 449.7) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 5.72E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.963E+007 hours (8.178E+005 days) Half-Life from Model Lake : 2.141E+008 hours (8.921E+006 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 0.000164 12.3 1000 Water 3.73 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 3.93 3.89e+004 0 Persistence Time: 8.41e+003 hr
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