Try beta.chemspider
2-[(3,4-Dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)amino]-4,5-dimethoxybenzoic acid
COc1cc(c(cc1OC)NS(=O)(=O)c2ccc3c(c2)OCCCO3)C(=O)O
InChI=1S/C18H19NO8S/c1-24-15-9-12(18(20)21)13(10-16(15)25-2)19-28(22,23)11-4-5-14-17(8-11)27-7-3-6-26-14/h4-5,8-10,19H,3,6-7H2,1-2H3,(H,20,21)
GZFAFCFYBDIYQK-UHFFFAOYSA-N
CSID:11111403, http://www.chemspider.com/Chemical-Structure.11111403.html (accessed 22:26, Jun 15, 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) = 0.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.29 (Adapted Stein & Brown method) Melting Pt (deg C): 241.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-012 (Modified Grain method) Subcooled liquid VP: 7.46E-010 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): 423.6 log Kow used: 0.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 92.146 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 : 2.65E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.347E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.93 (KowWin est) Log Kaw used: -14.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7774 Biowin2 (Non-Linear Model) : 0.9488 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1970 (months ) Biowin4 (Primary Survey Model) : 3.4850 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5564 Biowin6 (MITI Non-Linear Model): 0.1587 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3821 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): 9.95E-008 Pa (7.46E-010 mm Hg) Log Koa (Koawin est ): 15.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.2 Octanol/air (Koa) model: 1.93E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.8377 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.760 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 45.93 Log Koc: 1.662 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: 0.93 (estimated) Volatilization from Water: Henry LC: 2.65E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.476E+013 hours (1.865E+012 days) Half-Life from Model Lake : 4.883E+014 hours (2.035E+013 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 5.46e-007 1.52 1000 Water 44 1.44e+003 1000 Soil 55.9 2.88e+003 1000 Sediment 0.0929 1.3e+004 0 Persistence Time: 1.27e+003 hr
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