Try beta.chemspider
N-1,3-Benzodioxol-5-yl-N~2~-(2,3-dihydro-1,4-benzodioxin-6-yl)-N~2~-(phenylsulfonyl)glycinamide
c1ccc(cc1)S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c4ccc5c(c4)OCCO5
InChI=1S/C23H20N2O7S/c26-23(24-16-6-8-20-21(12-16)32-15-31-20)14-25(33(27,28)18-4-2-1-3-5-18)17-7-9-19-22(13-17)30-11-10-29-19/h1-9,12-13H,10-11,14-15H2,(H,24,26)
BVDQPFRWWMDOAS-UHFFFAOYSA-N
CSID:1643536, http://www.chemspider.com/Chemical-Structure.1643536.html (accessed 13:17, May 4, 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) = -0.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.38 (Adapted Stein & Brown method) Melting Pt (deg C): 289.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-015 (Modified Grain method) Subcooled liquid VP: 1.49E-012 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): 223.6 log Kow used: -0.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63939 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.769E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.71 (KowWin est) Log Kaw used: -13.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.517 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5267 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0970 (months ) Biowin4 (Primary Survey Model) : 3.3432 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3623 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7950 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): 1.99E-010 Pa (1.49E-012 mm Hg) Log Koa (Koawin est ): 12.517 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51E+004 Octanol/air (Koa) model: 0.807 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 461.9904 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.669 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.370000 E-17 cm3/molecule-sec Half-Life = 0.111 Days (at 7E11 mol/cm3) Half-Life = 2.652 Hrs 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 : 36.09 Log Koc: 1.557 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: -0.71 (estimated) Volatilization from Water: Henry LC: 1.45E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.74E+011 hours (3.641E+010 days) Half-Life from Model Lake : 9.534E+012 hours (3.973E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0124 0.459 1000 Water 52.1 1.44e+003 1000 Soil 47.8 2.88e+003 1000 Sediment 0.101 1.3e+004 0 Persistence Time: 930 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight