Try beta.chemspider
N-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-2-{4-methyl-2,5-dioxo-4-[3-(1H-tetrazol-1-yl)phenyl]-1-imidazolidinyl}acetamide
CC1(C(=O)N(C(=O)N1)CC(=O)N(C)CC2COc3ccccc3O2)c4cccc(c4)n5cnnn5
InChI=1S/C23H23N7O5/c1-23(15-6-5-7-16(10-15)30-14-24-26-27-30)21(32)29(22(33)25-23)12-20(31)28(2)11-17-13-34-18-8-3-4-9-19(18)35-17/h3-10,14,17H,11-13H2,1-2H3,(H,25,33)
UOFHNTVJYGYRJU-UHFFFAOYSA-N
CSID:10957363, http://www.chemspider.com/Chemical-Structure.10957363.html (accessed 01:12, Apr 30, 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) = 0.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 746.83 (Adapted Stein & Brown method) Melting Pt (deg C): 327.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-018 (Modified Grain method) Subcooled liquid VP: 9.15E-015 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): 496.3 log Kow used: 0.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.041 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.342E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.35 (KowWin est) Log Kaw used: -22.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8103 Biowin2 (Non-Linear Model) : 0.8446 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7614 (months ) Biowin4 (Primary Survey Model) : 3.3651 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0821 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7566 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): 1.22E-012 Pa (9.15E-015 mm Hg) Log Koa (Koawin est ): 23.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.46E+006 Octanol/air (Koa) model: 4.04E+010 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 = 76.7456 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.672 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 : 1.793E+005 Log Koc: 5.254 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: 0.36 (estimated) Volatilization from Water: Henry LC: 3.33E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.842E+021 hours (1.601E+020 days) Half-Life from Model Lake : 4.191E+022 hours (1.746E+021 days) Removal In Wastewater Treatment: Total removal: 1.86 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 1.01e-009 3.35 1000 Water 47.9 1.44e+003 1000 Soil 52 2.88e+003 1000 Sediment 0.0952 1.3e+004 0 Persistence Time: 1.2e+003 hr
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