- Double-bond stereo
4-{(E)-[4-(Dimethylamino)phenyl]diazenyl}benzenesulfinic acid
CN(C)c1ccc(cc1)/N=N/c2ccc(cc2)S(=O)O
InChI=1S/C14H15N3O2S/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)20(18)19/h3-10H,1-2H3,(H,18,19)/b16-15+
HHJREVCHPHGATF-FOCLMDBBSA-N
CSID:111630, http://www.chemspider.com/Chemical-Structure.111630.html (accessed 11:03, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.14 (Adapted Stein & Brown method) Melting Pt (deg C): 178.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.22E-011 (Modified Grain method) Subcooled liquid VP: 2.82E-009 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): 568.9 log Kow used: 1.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.028 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.67E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.832E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.13 (KowWin est) Log Kaw used: -13.450 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.580 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1627 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0046 (months ) Biowin4 (Primary Survey Model) : 3.0895 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2128 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1614 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): 3.76E-007 Pa (2.82E-009 mm Hg) Log Koa (Koawin est ): 14.580 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.98 Octanol/air (Koa) model: 93.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.3896 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.859 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 44.96 Log Koc: 1.653 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 = 1.000 (BCF = 10) log Kow used: 1.13 (estimated) Volatilization from Water: Henry LC: 8.67E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.149E+012 hours (4.786E+010 days) Half-Life from Model Lake : 1.253E+013 hours (5.221E+011 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 3.42e-006 1.72 1000 Water 41.5 1.44e+003 1000 Soil 58.4 2.88e+003 1000 Sediment 0.0916 1.3e+004 0 Persistence Time: 1.32e+003 hr
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