Try beta.chemspider
- Double-bond stereo
(2E)-3-[3-(1-Azepanylsulfonyl)-4-methoxyphenyl]acrylic acid
COc1ccc(cc1S(=O)(=O)N2CCCCCC2)/C=C/C(=O)O
InChI=1S/C16H21NO5S/c1-22-14-8-6-13(7-9-16(18)19)12-15(14)23(20,21)17-10-4-2-3-5-11-17/h6-9,12H,2-5,10-11H2,1H3,(H,18,19)/b9-7+
UVLXOJIYEJYIED-VQHVLOKHSA-N
CSID:668661, http://www.chemspider.com/Chemical-Structure.668661.html (accessed 05:45, Jun 1, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.35 (Adapted Stein & Brown method) Melting Pt (deg C): 209.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.15E-010 (Modified Grain method) Subcooled liquid VP: 3.81E-008 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): 43.58 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.962 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 : 3.96E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.253E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -10.791 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7906 Biowin2 (Non-Linear Model) : 0.7466 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7556 (weeks ) Biowin4 (Primary Survey Model) : 3.8207 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2346 Biowin6 (MITI Non-Linear Model): 0.0493 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0321 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): 5.08E-006 Pa (3.81E-008 mm Hg) Log Koa (Koawin est ): 13.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.591 Octanol/air (Koa) model: 17.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.955 Mackay model : 0.979 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.4322 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 55.0922 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.448 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.330 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 796.7 Log Koc: 2.901 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: 3.06 (estimated) Volatilization from Water: Henry LC: 3.96E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.724E+009 hours (1.135E+008 days) Half-Life from Model Lake : 2.971E+010 hours (1.238E+009 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 0.000231 4.12 1000 Water 16.8 360 1000 Soil 82.9 720 1000 Sediment 0.313 3.24e+003 0 Persistence Time: 776 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight