Try beta.chemspider
(8-Cyclohexyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-yl)(phenyl)methanone
c1ccc(cc1)C(=O)N2CCn3c4ccc(cc4c5c3C2CCC5)C6CCCCC6
InChI=1S/C27H30N2O/c30-27(20-10-5-2-6-11-20)29-17-16-28-24-15-14-21(19-8-3-1-4-9-19)18-23(24)22-12-7-13-25(29)26(22)28/h2,5-6,10-11,14-15,18-19,25H,1,3-4,7-9,12-13,16-17H2
QAOJJHOSMMIGFC-UHFFFAOYSA-N
CSID:2366139, http://www.chemspider.com/Chemical-Structure.2366139.html (accessed 15:48, May 21, 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) = 6.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.28 (Adapted Stein & Brown method) Melting Pt (deg C): 236.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.04E-012 (Modified Grain method) Subcooled liquid VP: 1.35E-009 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): 0.005363 log Kow used: 6.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0017942 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.884E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.75 (KowWin est) Log Kaw used: -10.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.779 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0054 Biowin2 (Non-Linear Model) : 0.9523 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1365 (months ) Biowin4 (Primary Survey Model) : 3.3460 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1788 Biowin6 (MITI Non-Linear Model): 0.0099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5272 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): 1.8E-007 Pa (1.35E-009 mm Hg) Log Koa (Koawin est ): 16.779 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.7 Octanol/air (Koa) model: 1.48E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 246.3951 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.521 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.121E+007 Log Koc: 7.049 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 = 4.499 (BCF = 3.151e+004) log Kow used: 6.75 (estimated) Volatilization from Water: Henry LC: 2.29E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.104E+008 hours (2.127E+007 days) Half-Life from Model Lake : 5.568E+009 hours (2.32E+008 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.92 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 0.00355 1.04 1000 Water 1.51 1.44e+003 1000 Soil 39.7 2.88e+003 1000 Sediment 58.8 1.3e+004 0 Persistence Time: 5.4e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight