Try beta.chemspider
5-Methyl-4b,5,6,10b,11,12-hexahydrobenzo[c]phenanthridine
CN1Cc2ccccc2C3C1c4ccccc4CC3
InChI=1S/C18H19N/c1-19-12-14-7-3-4-8-15(14)17-11-10-13-6-2-5-9-16(13)18(17)19/h2-9,17-18H,10-12H2,1H3
RKUPAUHKGCQAHB-UHFFFAOYSA-N
CSID:3805538, http://www.chemspider.com/Chemical-Structure.3805538.html (accessed 03:29, Apr 29, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.77 (Adapted Stein & Brown method) Melting Pt (deg C): 122.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.19E-006 (Modified Grain method) Subcooled liquid VP: 8.63E-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): 49.1 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4707 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.48E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.141E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -5.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.845 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5329 Biowin2 (Non-Linear Model) : 0.1679 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2436 (months ) Biowin4 (Primary Survey Model) : 3.0629 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1596 Biowin6 (MITI Non-Linear Model): 0.0176 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3792 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): 0.0115 Pa (8.63E-005 mm Hg) Log Koa (Koawin est ): 9.845 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000261 Octanol/air (Koa) model: 0.00172 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00933 Mackay model : 0.0204 Octanol/air (Koa) model: 0.121 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.3004 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.113 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0149 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.655E+005 Log Koc: 5.219 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 = 2.631 (BCF = 427.6) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 7.48E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.236E+004 hours (515.1 days) Half-Life from Model Lake : 1.35E+005 hours (5625 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 0.0502 2.23 1000 Water 11.9 1.44e+003 1000 Soil 80.2 2.88e+003 1000 Sediment 7.86 1.3e+004 0 Persistence Time: 1.87e+003 hr
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