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- Double-bond stereo
N-[(E)-1-(Cycloheptylamino)-2-nitrovinyl]-4-(cyclooctylamino)-3-pyridinesulfonamide
C1CCCC(CCC1)NC2=C(C=NC=C2)S(=O)(=O)N/C(=C/[N+](=O)[O-])/NC3CCCCCC3
InChI=1S/C22H35N5O4S/c28-27(29)17-22(25-19-12-8-4-5-9-13-19)26-32(30,31)21-16-23-15-14-20(21)24-18-10-6-2-1-3-7-11-18/h14-19,25-26H,1-13H2,(H,23,24)/b22-17+
XDTOCEFOXVOJAN-OQKWZONESA-N
CSID:8941924, http://www.chemspider.com/Chemical-Structure.8941924.html (accessed 04:13, Jun 16, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.09 (Adapted Stein & Brown method) Melting Pt (deg C): 262.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-013 (Modified Grain method) Subcooled liquid VP: 5.11E-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): 3.1 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22681 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.569E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -13.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.760 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2914 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8455 (months ) Biowin4 (Primary Survey Model) : 3.0921 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5188 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4645 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): 6.81E-009 Pa (5.11E-011 mm Hg) Log Koa (Koawin est ): 16.760 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 440 Octanol/air (Koa) model: 1.41E+004 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 = 144.0785 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.891 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.017500 E-17 cm3/molecule-sec Half-Life = 65.486 Days (at 7E11 mol/cm3) 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 : 4.272E+004 Log Koc: 4.631 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 = 2.186 (BCF = 153.5) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 2.39E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.286E+011 hours (2.203E+010 days) Half-Life from Model Lake : 5.767E+012 hours (2.403E+011 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 0.000351 1.78 1000 Water 8.85 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.43 1.3e+004 0 Persistence Time: 2.86e+003 hr
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