- Charge
(1Z)-1-Ethoxy-1-hydroxy-3-[(3-methyl-6-heptenoyl){2-[(4-methylphenyl)sulfonyl]ethyl}amino]-3-oxo-1-propene-2-diazonium
O=S(=O)(c1ccc(cc1)C)CCN(C(=O)C(\[N+]#N)=C(/O)OCC)C(=O)CC(C)CC\C=C
InChI=1S/C22H29N3O6S/c1-5-7-8-17(4)15-19(26)25(21(27)20(24-23)22(28)31-6-2)13-14-32(29,30)18-11-9-16(3)10-12-18/h5,9-12,17H,1,6-8,13-15H2,2-4H3/p+1
GEKZBRRXSMCJOI-UHFFFAOYSA-O
CSID:8870754, http://www.chemspider.com/Chemical-Structure.8870754.html (accessed 03:08, Apr 19, 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 813.96 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.39E-024 (Modified Grain method) Subcooled liquid VP: 1.74E-020 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): 15.07 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2267.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Imides Surfactants-cationic Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.375E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -13.907 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5463 Biowin2 (Non-Linear Model) : 0.0146 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2734 (weeks-months) Biowin4 (Primary Survey Model) : 3.2719 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1437 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6919 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): 2.32E-018 Pa (1.74E-020 mm Hg) Log Koa (Koawin est ): 16.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E+012 Octanol/air (Koa) model: 3.37E+003 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 = 105.4356 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.217 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.075000 E-17 cm3/molecule-sec Half-Life = 0.552 Days (at 7E11 mol/cm3) Half-Life = 13.255 Hrs 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 : 500.4 Log Koc: 2.699 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 = 1.016 (BCF = 10.37) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 3.03E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.165E+012 hours (1.735E+011 days) Half-Life from Model Lake : 4.543E+013 hours (1.893E+012 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 0.0941 2.06 1000 Water 25.5 900 1000 Soil 74.3 1.8e+003 1000 Sediment 0.134 8.1e+003 0 Persistence Time: 940 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight