Try beta.chemspider
- Double-bond stereo
(5Z)-5-[(2-Methoxy-5-methyl-4-sulfophenyl)hydrazono]-6-oxo-5,6-dihydro-2-naphthalenesulfonic acid
CC1=CC(=C(C=C1S(=O)(=O)O)OC)N/N=C\2/C3=C(C=CC2=O)C=C(C=C3)S(=O)(=O)O
InChI=1S/C18H16N2O8S2/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21/h3-9,19H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-18-
SNPXTALWZJMVRO-ZZEZOPTASA-N
CSID:4805114, http://www.chemspider.com/Chemical-Structure.4805114.html (accessed 20:26, May 17, 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) = -0.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.81 (Adapted Stein & Brown method) Melting Pt (deg C): 305.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-020 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 20.03 log Kow used: -0.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.43E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.458E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.17 (KowWin est) Log Kaw used: -21.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.293 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2780 Biowin2 (Non-Linear Model) : 0.0431 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3283 (weeks-months) Biowin4 (Primary Survey Model) : 3.2246 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1814 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2070 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): 2.71E-015 Pa (2.03E-017 mm Hg) Log Koa (Koawin est ): 21.293 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+009 Octanol/air (Koa) model: 4.82E+008 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 = 73.4640 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.747 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 2256 Log Koc: 3.353 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: -0.17 (estimated) Volatilization from Water: Henry LC: 8.43E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.477E+020 hours (6.156E+018 days) Half-Life from Model Lake : 1.612E+021 hours (6.715E+019 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 1.2e-005 2.76 1000 Water 46 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 979 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight