Try beta.chemspider
Cyclohexyl(8-methyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-yl)methanone
Cc1ccc2c(c1)c3c4n2CCN(C4CCC3)C(=O)C5CCCCC5
InChI=1S/C22H28N2O/c1-15-10-11-19-18(14-15)17-8-5-9-20-21(17)23(19)12-13-24(20)22(25)16-6-3-2-4-7-16/h10-11,14,16,20H,2-9,12-13H2,1H3
PRRGPTQZLUPJRQ-UHFFFAOYSA-N
CSID:3209909, http://www.chemspider.com/Chemical-Structure.3209909.html (accessed 16:03, Jul 27, 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) = 5.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.73 (Adapted Stein & Brown method) Melting Pt (deg C): 202.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-009 (Modified Grain method) Subcooled liquid VP: 9.43E-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): 0.1393 log Kow used: 5.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42692 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.973E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.54 (KowWin est) Log Kaw used: -9.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.864 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9068 Biowin2 (Non-Linear Model) : 0.8886 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2517 (weeks-months) Biowin4 (Primary Survey Model) : 3.4306 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0284 Biowin6 (MITI Non-Linear Model): 0.0294 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5192 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): 1.26E-005 Pa (9.43E-008 mm Hg) Log Koa (Koawin est ): 14.864 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.239 Octanol/air (Koa) model: 179 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.896 Mackay model : 0.95 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 250.1545 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.513 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.176E+006 Log Koc: 6.071 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 = 3.564 (BCF = 3666) log Kow used: 5.54 (estimated) Volatilization from Water: Henry LC: 1.16E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.258E+007 hours (3.858E+006 days) Half-Life from Model Lake : 1.01E+009 hours (4.208E+007 days) Removal In Wastewater Treatment: Total removal: 88.76 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.02 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 0.000744 1.03 1000 Water 5.29 900 1000 Soil 58.2 1.8e+003 1000 Sediment 36.5 8.1e+003 0 Persistence Time: 2.77e+003 hr
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