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1-[2-({4-[(Diaminomethylene)sulfamoyl]phenyl}amino)-2-oxoethyl]-2,6-diisopropyl-4-phenylpyridinium
O=S(=O)(/N=C(\N)N)c1ccc(cc1)NC(=O)C[n+]3c(cc(c2ccccc2)cc3C(C)C)C(C)C
InChI=1S/C26H31N5O3S/c1-17(2)23-14-20(19-8-6-5-7-9-19)15-24(18(3)4)31(23)16-25(32)29-21-10-12-22(13-11-21)35(33,34)30-26(27)28/h5-15,17-18H,16H2,1-4H3,(H4-,27,28,29,30,32)/p+1
RTNHYNOJQJJVSA-UHFFFAOYSA-O
CSID:8850340, http://www.chemspider.com/Chemical-Structure.8850340.html (accessed 08:17, May 12, 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) = 5.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 717.29 (Adapted Stein & Brown method) Melting Pt (deg C): 314.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-017 (Modified Grain method) Subcooled liquid VP: 5.74E-014 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): 0.01415 log Kow used: 5.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8502 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.490E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.55 (KowWin est) Log Kaw used: -19.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9596 Biowin2 (Non-Linear Model) : 0.8361 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9242 (months ) Biowin4 (Primary Survey Model) : 3.2074 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5108 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0184 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): 7.65E-012 Pa (5.74E-014 mm Hg) Log Koa (Koawin est ): 24.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.92E+005 Octanol/air (Koa) model: 1.1E+012 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 = 56.9095 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.255 Hrs 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 : 4.429E+006 Log Koc: 6.646 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 = 3.573 (BCF = 3737) log Kow used: 5.55 (estimated) Volatilization from Water: Henry LC: 1.94E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.712E+017 hours (2.797E+016 days) Half-Life from Model Lake : 7.322E+018 hours (3.051E+017 days) Removal In Wastewater Treatment: Total removal: 88.88 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.13 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 2.32e-007 4.51 1000 Water 3.85 1.44e+003 1000 Soil 59.9 2.88e+003 1000 Sediment 36.2 1.3e+004 0 Persistence Time: 4.39e+003 hr
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