Try beta.chemspider
Methyl 3-amino-4-[(2-nitrophenyl)sulfonyl]-2-thiophenecarboxylate
O=S(=O)(c1c(N)c(sc1)C(=O)OC)c2ccccc2[N+]([O-])=O
InChI=1S/C12H10N2O6S2/c1-20-12(15)11-10(13)9(6-21-11)22(18,19)8-5-3-2-4-7(8)14(16)17/h2-6H,13H2,1H3
VHYOKRGWAWOOSE-UHFFFAOYSA-N
CSID:8720623, http://www.chemspider.com/Chemical-Structure.8720623.html (accessed 01:37, Jun 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) = 1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.20 (Adapted Stein & Brown method) Melting Pt (deg C): 215.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-010 (Modified Grain method) Subcooled liquid VP: 1.91E-008 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): 285 log Kow used: 1.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 261.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.829E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (KowWin est) Log Kaw used: -13.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.462 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2200 Biowin2 (Non-Linear Model) : 0.1008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2783 (weeks-months) Biowin4 (Primary Survey Model) : 3.3660 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2664 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0407 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): 2.55E-006 Pa (1.91E-008 mm Hg) Log Koa (Koawin est ): 14.462 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18 Octanol/air (Koa) model: 71.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.3421 E-12 cm3/molecule-sec Half-Life = 7.969 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 95.632 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 244.9 Log Koc: 2.389 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.196 (BCF = 1.569) log Kow used: 1.16 (estimated) Volatilization from Water: Henry LC: 1.22E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.879E+011 hours (3.7E+010 days) Half-Life from Model Lake : 9.687E+012 hours (4.036E+011 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.02e-006 191 1000 Water 38.6 900 1000 Soil 61.3 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.09e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight