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N-Cyclopropyl-2-{[(4-{2-[(2-methyl-2-propanyl)amino]-2-oxoethyl}-1,4-diazepan-1-yl)acetyl]amino}benzamide
O=C(NC1CC1)c2ccccc2NC(=O)CN3CCCN(CC(=O)NC(C)(C)C)CC3
InChI=1S/C23H35N5O3/c1-23(2,3)26-21(30)16-28-12-6-11-27(13-14-28)15-20(29)25-19-8-5-4-7-18(19)22(31)24-17-9-10-17/h4-5,7-8,17H,6,9-16H2,1-3H3,(H,24,31)(H,25,29)(H,26,30)
DWDPLXKINCLJBR-UHFFFAOYSA-N
CSID:7420799, http://www.chemspider.com/Chemical-Structure.7420799.html (accessed 21:57, 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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 699.56 (Adapted Stein & Brown method) Melting Pt (deg C): 305.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-016 (Modified Grain method) Subcooled liquid VP: 1.72E-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): 79.36 log Kow used: 1.64 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.760E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (KowWin est) Log Kaw used: -19.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.419 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5790 Biowin2 (Non-Linear Model) : 0.2339 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3655 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1148 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0045 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.7206 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): 2.29E-011 Pa (1.72E-013 mm Hg) Log Koa (Koawin est ): 21.419 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31E+005 Octanol/air (Koa) model: 6.44E+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 = 212.2963 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.605 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 : 1396 Log Koc: 3.145 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 = 0.564 (BCF = 3.667) log Kow used: 1.64 (estimated) Volatilization from Water: Henry LC: 4.07E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.982E+018 hours (1.242E+017 days) Half-Life from Model Lake : 3.253E+019 hours (1.355E+018 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 3.01e-008 1.21 1000 Water 33.6 4.32e+003 1000 Soil 66.3 8.64e+003 1000 Sediment 0.0962 3.89e+004 0 Persistence Time: 2.26e+003 hr
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