Try beta.chemspider
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-N-{2-[(3-methylbutyl)amino]-2-oxoethyl}-N'-(2-pyridinyl)succinamide
CC(C)CCNC(=O)CN(c1ccc2c(c1)OCCO2)C(=O)CCC(=O)Nc3ccccn3
InChI=1S/C24H30N4O5/c1-17(2)10-12-26-23(30)16-28(18-6-7-19-20(15-18)33-14-13-32-19)24(31)9-8-22(29)27-21-5-3-4-11-25-21/h3-7,11,15,17H,8-10,12-14,16H2,1-2H3,(H,26,30)(H,25,27,29)
BLFMPSSMNVLEDT-UHFFFAOYSA-N
CSID:2456247, http://www.chemspider.com/Chemical-Structure.2456247.html (accessed 07:48, May 16, 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) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 704.01 (Adapted Stein & Brown method) Melting Pt (deg C): 307.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.82E-017 (Modified Grain method) Subcooled liquid VP: 1.3E-013 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): 19.6 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1118.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.30E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.691E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -19.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2709 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7017 (recalcitrant) Biowin4 (Primary Survey Model) : 3.9438 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3910 Biowin6 (MITI Non-Linear Model): 0.0869 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9735 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): 1.73E-011 Pa (1.3E-013 mm Hg) Log Koa (Koawin est ): 21.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73E+005 Octanol/air (Koa) model: 9.55E+008 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 = 157.5030 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.815 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 : 1.424E+005 Log Koc: 5.154 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 = 0.970 (BCF = 9.334) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 9.3E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.342E+018 hours (5.592E+016 days) Half-Life from Model Lake : 1.464E+019 hours (6.101E+017 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 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 5.87e-008 1.63 1000 Water 18.9 4.32e+003 1000 Soil 81 8.64e+003 1000 Sediment 0.0967 3.89e+004 0 Persistence Time: 3.51e+003 hr
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