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6-Amino-5-(4-bromobenzoyl)-2,3-dihydro-1H-pyrrolizine-7-carbonitrile
c1cc(ccc1C(=O)c2c(c(c3n2CCC3)C#N)N)Br
InChI=1S/C15H12BrN3O/c16-10-5-3-9(4-6-10)15(20)14-13(18)11(8-17)12-2-1-7-19(12)14/h3-6H,1-2,7,18H2
JLSCORITCOMFAE-UHFFFAOYSA-N
CSID:655966, http://www.chemspider.com/Chemical-Structure.655966.html (accessed 15:48, May 4, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.82 (Adapted Stein & Brown method) Melting Pt (deg C): 191.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.24E-009 (Modified Grain method) Subcooled liquid VP: 3.52E-007 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): 3.905 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 147.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.13E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.942E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -11.601 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.181 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6148 Biowin2 (Non-Linear Model) : 0.3783 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0188 (months ) Biowin4 (Primary Survey Model) : 2.9535 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0551 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5772 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): 4.69E-005 Pa (3.52E-007 mm Hg) Log Koa (Koawin est ): 15.181 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0639 Octanol/air (Koa) model: 372 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.698 Mackay model : 0.836 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.8220 E-12 cm3/molecule-sec Half-Life = 0.290 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.486 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.767 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 993.1 Log Koc: 2.997 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 = 1.214 (BCF = 16.37) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 6.13E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.736E+010 hours (7.231E+008 days) Half-Life from Model Lake : 1.893E+011 hours (7.889E+009 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 1.24e-006 6.97 1000 Water 9.06 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.955 1.3e+004 0 Persistence Time: 2.85e+003 hr
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