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- Double-bond stereo
(E)-N-(3-Chloro-2-methylphenyl)-1-(5-nitro-2-thienyl)methanimine
Cc1c(cccc1Cl)/N=C/c2ccc(s2)[N+](=O)[O-]
InChI=1S/C12H9ClN2O2S/c1-8-10(13)3-2-4-11(8)14-7-9-5-6-12(18-9)15(16)17/h2-7H,1H3/b14-7+
LCFMMCZJLLMLQO-VGOFMYFVSA-N
CSID:604242, http://www.chemspider.com/Chemical-Structure.604242.html (accessed 03:13, Jun 1, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.74 (Adapted Stein & Brown method) Melting Pt (deg C): 150.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.4E-007 (Modified Grain method) Subcooled liquid VP: 1.39E-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): 2.334 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1647 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.171E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -5.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1811 Biowin2 (Non-Linear Model) : 0.0072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1278 (months ) Biowin4 (Primary Survey Model) : 3.1005 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2317 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5961 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): 0.00185 Pa (1.39E-005 mm Hg) Log Koa (Koawin est ): 9.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00162 Octanol/air (Koa) model: 0.000372 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0552 Mackay model : 0.115 Octanol/air (Koa) model: 0.0289 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.5321 E-12 cm3/molecule-sec Half-Life = 1.637 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.649 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0849 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.56E+004 Log Koc: 4.551 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 = 2.404 (BCF = 253.5) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 1.73E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5672 hours (236.3 days) Half-Life from Model Lake : 6.202E+004 hours (2584 days) Removal In Wastewater Treatment: Total removal: 31.46 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.354 39.3 1000 Water 10.9 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 3.53 1.3e+004 0 Persistence Time: 2.14e+003 hr
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