Try beta.chemspider
6-Cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
c1cc2c(cc1C3CCCCC3)c4c([nH]2)C(=O)CCC4
InChI=1S/C18H21NO/c20-17-8-4-7-14-15-11-13(12-5-2-1-3-6-12)9-10-16(15)19-18(14)17/h9-12,19H,1-8H2
VSAHOUURMCGEEP-UHFFFAOYSA-N
CSID:465480, http://www.chemspider.com/Chemical-Structure.465480.html (accessed 06:10, May 8, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.61 (Adapted Stein & Brown method) Melting Pt (deg C): 166.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.42E-008 (Modified Grain method) Subcooled liquid VP: 1.57E-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): 0.3964 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0924 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.810E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -7.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.548 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7364 Biowin2 (Non-Linear Model) : 0.4783 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4361 (weeks-months) Biowin4 (Primary Survey Model) : 3.3027 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1317 Biowin6 (MITI Non-Linear Model): 0.0992 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8853 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): 0.000209 Pa (1.57E-006 mm Hg) Log Koa (Koawin est ): 12.548 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0143 Octanol/air (Koa) model: 0.867 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.341 Mackay model : 0.534 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.4911 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.593 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.438 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.987E+004 Log Koc: 4.601 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 = 2.678 (BCF = 476.8) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 2.09E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.581E+005 hours (1.909E+004 days) Half-Life from Model Lake : 4.997E+006 hours (2.082E+005 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 0.0109 1.19 1000 Water 6.24 900 1000 Soil 55.4 1.8e+003 1000 Sediment 38.4 8.1e+003 0 Persistence Time: 2.33e+003 hr
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