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5-Benzyl-1-(4-fluorophenyl)-2-phenyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
c1ccc(cc1)CN2CCc3c(cc(n3c4ccc(cc4)F)c5ccccc5)C2
InChI=1S/C26H23FN2/c27-23-11-13-24(14-12-23)29-25-15-16-28(18-20-7-3-1-4-8-20)19-22(25)17-26(29)21-9-5-2-6-10-21/h1-14,17H,15-16,18-19H2
MEWLZWMCTYWVTG-UHFFFAOYSA-N
CSID:16436278, http://www.chemspider.com/Chemical-Structure.16436278.html (accessed 00:19, Jul 6, 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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.48 (Adapted Stein & Brown method) Melting Pt (deg C): 219.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.9E-011 (Modified Grain method) Subcooled liquid VP: 1.18E-008 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): 0.4534 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013133 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.35E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.099E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -11.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1389 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6614 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9626 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5173 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4903 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): 1.57E-006 Pa (1.18E-008 mm Hg) Log Koa (Koawin est ): 17.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91 Octanol/air (Koa) model: 5.83E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 295.2053 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.087 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.943E+007 Log Koc: 7.842 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 = 3.759 (BCF = 5743) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 6.35E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.803E+010 hours (7.513E+008 days) Half-Life from Model Lake : 1.967E+011 hours (8.196E+009 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.25 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 7.75e-006 0.87 1000 Water 1.48 4.32e+003 1000 Soil 64.4 8.64e+003 1000 Sediment 34.2 3.89e+004 0 Persistence Time: 1.22e+004 hr
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