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8-Chloro-3-propyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole
CCCN1CCn2c3ccc(cc3c4c2C1CCC4)Cl
InChI=1S/C17H21ClN2/c1-2-8-19-9-10-20-15-7-6-12(18)11-14(15)13-4-3-5-16(19)17(13)20/h6-7,11,16H,2-5,8-10H2,1H3
DESAPYFZNNGTSP-UHFFFAOYSA-N
CSID:2320110, http://www.chemspider.com/Chemical-Structure.2320110.html (accessed 14:13, Jun 1, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.15 (Adapted Stein & Brown method) Melting Pt (deg C): 153.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.02E-007 (Modified Grain method) Subcooled liquid VP: 1.22E-005 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): 20.23 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6761 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.11E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.131E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -6.680 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.200 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2770 Biowin2 (Non-Linear Model) : 0.0085 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0247 (months ) Biowin4 (Primary Survey Model) : 2.9092 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0884 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5237 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): 0.00163 Pa (1.22E-005 mm Hg) Log Koa (Koawin est ): 11.200 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00184 Octanol/air (Koa) model: 0.0389 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0625 Mackay model : 0.129 Octanol/air (Koa) model: 0.757 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 315.9995 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.371 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.867E+005 Log Koc: 5.457 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 = 2.777 (BCF = 598) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 5.11E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.947E+005 hours (8113 days) Half-Life from Model Lake : 2.124E+006 hours (8.851E+004 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 0.0113 0.812 1000 Water 9.85 1.44e+003 1000 Soil 80 2.88e+003 1000 Sediment 10.2 1.3e+004 0 Persistence Time: 2.26e+003 hr
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