Try beta.chemspider
1-(8-Cyclohexyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-yl)-2-(1-piperidinyl)ethanone
c1cc2c(cc1C3CCCCC3)c4c5n2CCN(C5CCC4)C(=O)CN6CCCCC6
InChI=1S/C27H37N3O/c31-26(19-28-14-5-2-6-15-28)29-16-17-30-24-13-12-21(20-8-3-1-4-9-20)18-23(24)22-10-7-11-25(29)27(22)30/h12-13,18,20,25H,1-11,14-17,19H2
SECLFHLRLDATTQ-UHFFFAOYSA-N
CSID:2120376, http://www.chemspider.com/Chemical-Structure.2120376.html (accessed 17:58, 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) = 6.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.84 (Adapted Stein & Brown method) Melting Pt (deg C): 240.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.07E-012 (Modified Grain method) Subcooled liquid VP: 8.62E-010 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): 0.00644 log Kow used: 6.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.66166 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.489E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.50 (KowWin est) Log Kaw used: -11.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.817 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6620 Biowin2 (Non-Linear Model) : 0.2096 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8132 (months ) Biowin4 (Primary Survey Model) : 3.0227 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2194 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9172 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): 1.15E-007 Pa (8.62E-010 mm Hg) Log Koa (Koawin est ): 17.817 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.1 Octanol/air (Koa) model: 1.61E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 342.7394 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.469 Min 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 : 2.102E+007 Log Koc: 7.323 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 = 4.309 (BCF = 2.036e+004) log Kow used: 6.50 (estimated) Volatilization from Water: Henry LC: 1.18E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.016E+010 hours (4.235E+008 days) Half-Life from Model Lake : 1.109E+011 hours (4.62E+009 days) Removal In Wastewater Treatment: Total removal: 93.43 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.66 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 0.00043 0.749 1000 Water 1.61 1.44e+003 1000 Soil 44.4 2.88e+003 1000 Sediment 54 1.3e+004 0 Persistence Time: 5.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight