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- Double-bond stereo
(E)-1-(2,5-Dimethoxyphenyl)-N-(3-{[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-5-methyl-4H-1,2,4-triazol-4-yl)methanimine
Cc1c(c(n(n1)CSc2nnc(n2/N=C/c3cc(ccc3OC)OC)C)C)[N+](=O)[O-]
InChI=1S/C18H21N7O4S/c1-11-17(25(26)27)12(2)23(22-11)10-30-18-21-20-13(3)24(18)19-9-14-8-15(28-4)6-7-16(14)29-5/h6-9H,10H2,1-5H3/b19-9+
XSOVWRVUCQUVAI-DJKKODMXSA-N
CSID:12541176, http://www.chemspider.com/Chemical-Structure.12541176.html (accessed 22:35, Apr 23, 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) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.56 (Adapted Stein & Brown method) Melting Pt (deg C): 242.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-012 (Modified Grain method) Subcooled liquid VP: 6.52E-010 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): 2.247 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.405 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.21E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.302E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: -14.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.575 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6649 Biowin2 (Non-Linear Model) : 0.6459 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7353 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0655 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1791 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5236 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): 8.69E-008 Pa (6.52E-010 mm Hg) Log Koa (Koawin est ): 17.575 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34.5 Octanol/air (Koa) model: 9.23E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.5230 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.402 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.347E+005 Log Koc: 5.370 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 = 1.598 (BCF = 39.59) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 6.21E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.958E+013 hours (8.16E+011 days) Half-Life from Model Lake : 2.136E+014 hours (8.902E+012 days) Removal In Wastewater Treatment: Total removal: 5.52 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.40 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 2.91e-007 2.81 1000 Water 6.98 4.32e+003 1000 Soil 92.8 8.64e+003 1000 Sediment 0.187 3.89e+004 0 Persistence Time: 6.43e+003 hr
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