Try beta.chemspider
2-(4-{2-[(2,3-Dihydro-1,4-benzodioxin-6-ylcarbamoyl)amino]-2-oxoethyl}-1,4-diazepan-1-yl)-N-(2-methyl-2-propanyl)acetamide
CC(C)(C)NC(=O)CN1CCCN(CC1)CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3
InChI=1S/C22H33N5O5/c1-22(2,3)25-20(29)15-27-8-4-7-26(9-10-27)14-19(28)24-21(30)23-16-5-6-17-18(13-16)32-12-11-31-17/h5-6,13H,4,7-12,14-15H2,1-3H3,(H,25,29)(H2,23,24,28,30)
GJGXTUBASDWZRY-UHFFFAOYSA-N
CSID:10973237, http://www.chemspider.com/Chemical-Structure.10973237.html (accessed 20:49, May 21, 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) = -0.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 707.12 (Adapted Stein & Brown method) Melting Pt (deg C): 309.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.98E-017 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 368.4 log Kow used: -0.81 (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: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.29E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.118E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.81 (KowWin est) Log Kaw used: -21.756 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.946 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0657 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3652 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7440 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1382 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6081 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): 1.44E-011 Pa (1.08E-013 mm Hg) Log Koa (Koawin est ): 20.946 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E+005 Octanol/air (Koa) model: 2.17E+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 = 210.1959 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.611 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 : 325.2 Log Koc: 2.512 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: -0.81 (estimated) Volatilization from Water: Henry LC: 4.29E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.89E+020 hours (1.204E+019 days) Half-Life from Model Lake : 3.153E+021 hours (1.314E+020 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 7.69e-010 1.22 1000 Water 53.8 4.32e+003 1000 Soil 46.1 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight