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4-{4-[(3-Methoxyphenyl)carbamoyl]-2-nitrophenyl}-1-methylpiperazin-1-ium
[O-][N+](=O)c2cc(C(=O)Nc1cccc(OC)c1)ccc2N3CC[NH+](CC3)C
InChI=1S/C19H22N4O4/c1-21-8-10-22(11-9-21)17-7-6-14(12-18(17)23(25)26)19(24)20-15-4-3-5-16(13-15)27-2/h3-7,12-13H,8-11H2,1-2H3,(H,20,24)/p+1
LYHDHDQOYKWABN-UHFFFAOYSA-O
CSID:5760668, http://www.chemspider.com/Chemical-Structure.5760668.html (accessed 11:09, Jun 14, 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) = 0.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 710.69 (Adapted Stein & Brown method) Melting Pt (deg C): 311.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-020 (Modified Grain method) Subcooled liquid VP: 4.23E-017 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): 164 log Kow used: 0.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 185.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.64E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.778E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.16 (KowWin est) Log Kaw used: -25.827 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.987 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5023 Biowin2 (Non-Linear Model) : 0.1453 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7565 (months ) Biowin4 (Primary Survey Model) : 3.0184 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1126 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4484 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): 5.64E-015 Pa (4.23E-017 mm Hg) Log Koa (Koawin est ): 25.987 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.32E+008 Octanol/air (Koa) model: 2.38E+013 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 = 276.3300 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.869 Min 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 : 1.908E+004 Log Koc: 4.281 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 = 0.500 (BCF = 3.162) log Kow used: 0.16 (estimated) Volatilization from Water: Henry LC: 3.64E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.1E+024 hours (1.292E+023 days) Half-Life from Model Lake : 3.382E+025 hours (1.409E+024 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.14e-010 0.929 1000 Water 48.5 1.44e+003 1000 Soil 51.4 2.88e+003 1000 Sediment 0.0955 1.3e+004 0 Persistence Time: 1.19e+003 hr
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