Try beta.chemspider
N-(1,3-Benzodioxol-5-ylmethyl)-N'-(5-methyl-1,2-oxazol-3-yl)-N-{2-oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethyl}succinamide
Cc1cc(no1)NC(=O)CCC(=O)N(Cc2ccc3c(c2)OCO3)CC(=O)NCC4CCCO4
InChI=1S/C23H28N4O7/c1-15-9-20(26-34-15)25-21(28)6-7-23(30)27(13-22(29)24-11-17-3-2-8-31-17)12-16-4-5-18-19(10-16)33-14-32-18/h4-5,9-10,17H,2-3,6-8,11-14H2,1H3,(H,24,29)(H,25,26,28)
APHMOPJAFGGORV-UHFFFAOYSA-N
CSID:2461921, http://www.chemspider.com/Chemical-Structure.2461921.html (accessed 08:18, Aug 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) = -0.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.81 (Adapted Stein & Brown method) Melting Pt (deg C): 313.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-017 (Modified Grain method) Subcooled liquid VP: 6.29E-014 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): 296.4 log Kow used: -0.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 1.68E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.593E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.88 (KowWin est) Log Kaw used: -21.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1656 Biowin2 (Non-Linear Model) : 0.0048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8915 (months ) Biowin4 (Primary Survey Model) : 3.6846 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0974 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6377 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): 8.39E-012 Pa (6.29E-014 mm Hg) Log Koa (Koawin est ): 20.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.58E+005 Octanol/air (Koa) model: 4.71E+007 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 = 481.9881 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.978 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 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 : 390.9 Log Koc: 2.592 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: -0.88 (estimated) Volatilization from Water: Henry LC: 1.68E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.575E+019 hours (3.156E+018 days) Half-Life from Model Lake : 8.264E+020 hours (3.443E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 6.83e-009 0.449 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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