4a-Methyl-6-(methylsulfanyl)-1,2,3,4,4a,12c-hexahydrobenzo[k]phenanthridine
CC12CCCCC1c3c4ccccc4ccc3C(=N2)SC
InChI=1S/C19H21NS/c1-19-12-6-5-9-16(19)17-14-8-4-3-7-13(14)10-11-15(17)18(20-19)21-2/h3-4,7-8,10-11,16H,5-6,9,12H2,1-2H3
IRVMDJVQMGWFTB-UHFFFAOYSA-N
CSID:3213854, http://www.chemspider.com/Chemical-Structure.3213854.html (accessed 01:51, Mar 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) = 7.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.60 (Adapted Stein & Brown method) Melting Pt (deg C): 160.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-007 (Modified Grain method) Subcooled liquid VP: 3.66E-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): 0.006424 log Kow used: 7.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027657 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.138E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.39 (KowWin est) Log Kaw used: -4.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.221 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4776 Biowin2 (Non-Linear Model) : 0.0884 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2593 (weeks-months) Biowin4 (Primary Survey Model) : 3.1995 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0201 Biowin6 (MITI Non-Linear Model): 0.0257 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7913 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): 0.000488 Pa (3.66E-006 mm Hg) Log Koa (Koawin est ): 12.221 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00615 Octanol/air (Koa) model: 0.408 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.182 Mackay model : 0.33 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.8493 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.812 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.256 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.152E+006 Log Koc: 6.061 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 = 4.281 (BCF = 1.909e+004) log Kow used: 7.39 (estimated) Volatilization from Water: Henry LC: 3.61E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2789 hours (116.2 days) Half-Life from Model Lake : 3.057E+004 hours (1274 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.05 3.62 1000 Water 1.98 900 1000 Soil 29.2 1.8e+003 1000 Sediment 68.8 8.1e+003 0 Persistence Time: 3.12e+003 hr
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