- Double-bond stereo
3,3'-[(E)-1,2-Diazenediyl]diphthalic acid
C1=CC(=C(C(=C1)/N=N/C2=CC=CC(=C2C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI=1S/C16H10N2O8/c19-13(20)7-3-1-5-9(11(7)15(23)24)17-18-10-6-2-4-8(14(21)22)12(10)16(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/b18-17+
TTZXAPYVQSZWTD-ISLYRVAYSA-N
CSID:10750714, http://www.chemspider.com/Chemical-Structure.10750714.html (accessed 18:06, May 31, 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.40 (Adapted Stein & Brown method) Melting Pt (deg C): 273.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-014 (Modified Grain method) Subcooled liquid VP: 1.18E-011 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): 23.67 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1366.6 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 : 2.41E-024 atm-m3/mole Group Method: 8.10E-026 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.302E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -22.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.276 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0426 Biowin2 (Non-Linear Model) : 0.3524 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4586 (weeks-months) Biowin4 (Primary Survey Model) : 3.3091 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1576 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3258 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): 1.57E-009 Pa (1.18E-011 mm Hg) Log Koa (Koawin est ): 24.276 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E+003 Octanol/air (Koa) model: 4.63E+011 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 = 2.2361 E-12 cm3/molecule-sec Half-Life = 4.783 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 57.400 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 : 2.239E+004 Log Koc: 4.350 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: 2.27 (estimated) Volatilization from Water: Henry LC: 8.1E-026 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.368E+022 hours (5.701E+020 days) Half-Life from Model Lake : 1.493E+023 hours (6.219E+021 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 1.03e-013 115 1000 Water 18.7 900 1000 Soil 81.2 1.8e+003 1000 Sediment 0.104 8.1e+003 0 Persistence Time: 1.55e+003 hr
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