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6-Benzyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine
c1ccc(cc1)CN2Cc3cccnc3C2
InChI=1S/C14H14N2/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16/h1-8H,9-11H2
DNVMWHGYSCHZGW-UHFFFAOYSA-N
CSID:1249440, http://www.chemspider.com/Chemical-Structure.1249440.html (accessed 16:15, May 19, 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 328.97 (Adapted Stein & Brown method) Melting Pt (deg C): 110.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.01E-005 (Modified Grain method) Subcooled liquid VP: 0.000414 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): 4.142e+005 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9045.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.015E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -8.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4157 Biowin2 (Non-Linear Model) : 0.1151 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2875 (weeks-months) Biowin4 (Primary Survey Model) : 3.2425 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1331 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1650 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): 0.0552 Pa (0.000414 mm Hg) Log Koa (Koawin est ): 9.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.43E-005 Octanol/air (Koa) model: 0.00167 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00196 Mackay model : 0.00433 Octanol/air (Koa) model: 0.118 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.7697 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.399 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00314 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.883E+004 Log Koc: 4.460 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 = 0.453 (BCF = 2.837) log Kow used: 1.50 (estimated) Volatilization from Water: Henry LC: 1.14E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.447E+006 hours (3.103E+005 days) Half-Life from Model Lake : 8.125E+007 hours (3.385E+006 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.0013 2.8 1000 Water 32.9 900 1000 Soil 67 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.18e+003 hr
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