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N-[2-Methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-nitro-4-(1-pyrrolidinyl)benzamide
Cc1c(cccc1NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3)c4nc5c(o4)cccn5
InChI=1S/C24H21N5O4/c1-15-17(24-27-22-21(33-24)8-5-11-25-22)6-4-7-18(15)26-23(30)16-9-10-19(20(14-16)29(31)32)28-12-2-3-13-28/h4-11,14H,2-3,12-13H2,1H3,(H,26,30)
ULQZXSJPSJLGPN-UHFFFAOYSA-N
CSID:2248907, http://www.chemspider.com/Chemical-Structure.2248907.html (accessed 09:23, Apr 25, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 832.26 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.37E-025 (Modified Grain method) Subcooled liquid VP: 4.29E-021 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): 45.81 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1143 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.069E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -29.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 30.831 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5955 Biowin2 (Non-Linear Model) : 0.0947 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8331 (months ) Biowin4 (Primary Survey Model) : 3.0554 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3833 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9550 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): 5.72E-019 Pa (4.29E-021 mm Hg) Log Koa (Koawin est ): 30.831 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.24E+012 Octanol/air (Koa) model: 1.66E+018 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 = 86.2605 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.488 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 : 8.122E+006 Log Koc: 6.910 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 = 0.695 (BCF = 4.954) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 2.33E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.298E+027 hours (2.207E+026 days) Half-Life from Model Lake : 5.779E+028 hours (2.408E+027 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 1.22e-009 2.98 1000 Water 27.5 1.44e+003 1000 Soil 72.5 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.72e+003 hr
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