Try beta.chemspider
1-(2,3,6,7-Tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)methanamine
c1c(cc2c3c1CCCN3CCC2)CN
InChI=1S/C13H18N2/c14-9-10-7-11-3-1-5-15-6-2-4-12(8-10)13(11)15/h7-8H,1-6,9,14H2
ANYIDUGXCDMMJR-UHFFFAOYSA-N
CSID:375286, http://www.chemspider.com/Chemical-Structure.375286.html (accessed 04:32, Apr 26, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.22 (Adapted Stein & Brown method) Melting Pt (deg C): 111.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.34E-005 (Modified Grain method) Subcooled liquid VP: 0.000595 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): 979 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2767.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.06E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.268E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -6.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.880 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7091 Biowin2 (Non-Linear Model) : 0.5442 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3721 (weeks-months) Biowin4 (Primary Survey Model) : 3.1741 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0130 Biowin6 (MITI Non-Linear Model): 0.0259 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9833 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): 0.0793 Pa (0.000595 mm Hg) Log Koa (Koawin est ): 9.880 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.78E-005 Octanol/air (Koa) model: 0.00186 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00136 Mackay model : 0.00302 Octanol/air (Koa) model: 0.13 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.1897 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.220 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00219 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2504 Log Koc: 3.399 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 = 1.686 (BCF = 48.55) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 4.06E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.051E+005 hours (8546 days) Half-Life from Model Lake : 2.238E+006 hours (9.324E+004 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 0.024 2.44 1000 Water 14 900 1000 Soil 85.6 1.8e+003 1000 Sediment 0.398 8.1e+003 0 Persistence Time: 1.54e+003 hr
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