Try beta.chemspider
N-1,3-Benzodioxol-5-yl-N~2~-(3,4-dimethoxyphenyl)-N~2~-[(4-methylphenyl)sulfonyl]glycinamide
Cc1ccc(cc1)S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c4ccc(c(c4)OC)OC
InChI=1S/C24H24N2O7S/c1-16-4-8-19(9-5-16)34(28,29)26(18-7-11-20(30-2)22(13-18)31-3)14-24(27)25-17-6-10-21-23(12-17)33-15-32-21/h4-13H,14-15H2,1-3H3,(H,25,27)
RQRBCRMAOASUMO-UHFFFAOYSA-N
CSID:854914, http://www.chemspider.com/Chemical-Structure.854914.html (accessed 03:35, Jul 9, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.63 (Adapted Stein & Brown method) Melting Pt (deg C): 291.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-015 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 29.57 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.756 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 : 2.46E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.717E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -12.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.738 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3508 Biowin2 (Non-Linear Model) : 0.0490 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8658 (months ) Biowin4 (Primary Survey Model) : 3.4203 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0218 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4038 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): 1.53E-010 Pa (1.15E-012 mm Hg) Log Koa (Koawin est ): 14.738 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E+004 Octanol/air (Koa) model: 134 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 = 352.2150 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.865 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 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 : 337.1 Log Koc: 2.528 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 = 0.637 (BCF = 4.338) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 2.46E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.239E+011 hours (2.183E+010 days) Half-Life from Model Lake : 5.715E+012 hours (2.381E+011 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.0158 0.641 1000 Water 32.6 1.44e+003 1000 Soil 67.3 2.88e+003 1000 Sediment 0.0989 1.3e+004 0 Persistence Time: 1.22e+003 hr
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