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N-(2,6-Dimethoxy-3-pyridinyl)-2-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]-N-(methylsulfonyl)propanamide
CC(C(=O)N(c1ccc(nc1OC)OC)S(=O)(=O)C)Sc2c(ccc(n2)OC)[N+](=O)[O-]
InChI=1S/C17H20N4O8S2/c1-10(30-16-12(21(23)24)7-9-14(19-16)28-3)17(22)20(31(5,25)26)11-6-8-13(27-2)18-15(11)29-4/h6-10H,1-5H3
WOFWEVFPGGIZHU-UHFFFAOYSA-N
CSID:3052681, http://www.chemspider.com/Chemical-Structure.3052681.html (accessed 06:36, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.77 (Adapted Stein & Brown method) Melting Pt (deg C): 268.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.1E-014 (Modified Grain method) Subcooled liquid VP: 2.38E-011 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): 2.01 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 738.52 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.12E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.577E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -15.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.514 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3042 Biowin2 (Non-Linear Model) : 0.0606 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3827 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2515 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3782 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4928 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): 3.17E-009 Pa (2.38E-011 mm Hg) Log Koa (Koawin est ): 18.514 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 945 Octanol/air (Koa) model: 8.02E+005 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 = 42.2587 E-12 cm3/molecule-sec Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.037 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 8736 Log Koc: 3.941 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 = 1.408 (BCF = 25.56) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 4.12E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.089E+014 hours (1.287E+013 days) Half-Life from Model Lake : 3.37E+015 hours (1.404E+014 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 6.96e-007 6.07 1000 Water 9.05 4.32e+003 1000 Soil 90.8 8.64e+003 1000 Sediment 0.136 3.89e+004 0 Persistence Time: 5.62e+003 hr
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