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- Double-bond stereo
(9E)-4-Octyl-1,2,3,4-tetrahydro-9H-cyclopenta[b]quinolin-9-imine
[H]/N=c\1/c2ccccc2n(c3c1CCC3)CCCCCCCC
InChI=1S/C20H28N2/c1-2-3-4-5-6-9-15-22-18-13-8-7-11-16(18)20(21)17-12-10-14-19(17)22/h7-8,11,13,21H,2-6,9-10,12,14-15H2,1H3/b21-20-
ARMSHPQLBWTDEC-MRCUWXFGSA-N
CSID:1297075, http://www.chemspider.com/Chemical-Structure.1297075.html (accessed 14:13, Jun 14, 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) = 6.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.23 (Adapted Stein & Brown method) Melting Pt (deg C): 156.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-007 (Modified Grain method) Subcooled liquid VP: 3.34E-006 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): 0.02059 log Kow used: 6.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.026385 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.889E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.78 (KowWin est) Log Kaw used: -5.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.859 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7690 Biowin2 (Non-Linear Model) : 0.7695 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7653 (weeks ) Biowin4 (Primary Survey Model) : 3.6191 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1901 Biowin6 (MITI Non-Linear Model): 0.0991 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1228 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): 0.000445 Pa (3.34E-006 mm Hg) Log Koa (Koawin est ): 11.859 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00674 Octanol/air (Koa) model: 0.177 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.196 Mackay model : 0.35 Octanol/air (Koa) model: 0.934 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.3249 E-12 cm3/molecule-sec Half-Life = 0.747 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.960 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.273 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.009E+006 Log Koc: 6.303 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 = 3.021 (BCF = 1049) log Kow used: 6.78 (estimated) Volatilization from Water: Henry LC: 2.04E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4952 hours (206.3 days) Half-Life from Model Lake : 5.416E+004 hours (2257 days) Removal In Wastewater Treatment: Total removal: 93.72 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.94 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 0.397 17.9 1000 Water 4.25 360 1000 Soil 33.4 720 1000 Sediment 62 3.24e+003 0 Persistence Time: 1.28e+003 hr
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