6-Pentyl-1,2,3,4,7,8,9,10-octahydrophenanthridine
CCCCCc1c2c(c3c(n1)CCCC3)CCCC2
InChI=1S/C18H27N/c1-2-3-4-12-17-15-10-6-5-9-14(15)16-11-7-8-13-18(16)19-17/h2-13H2,1H3
FNUATPIDZQSFPD-UHFFFAOYSA-N
CSID:74674, http://www.chemspider.com/Chemical-Structure.74674.html (accessed 00:58, Apr 20, 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) = 7.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.57 (Adapted Stein & Brown method) Melting Pt (deg C): 121.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-005 (Modified Grain method) Subcooled liquid VP: 9.74E-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): 0.2789 log Kow used: 7.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.5883 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-005 atm-m3/mole Group Method: 4.66E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.299E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.24 (KowWin est) Log Kaw used: -3.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.294 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8522 Biowin2 (Non-Linear Model) : 0.9202 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3402 (weeks-months) Biowin4 (Primary Survey Model) : 3.3840 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1381 Biowin6 (MITI Non-Linear Model): 0.0233 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0688 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): 0.013 Pa (9.74E-005 mm Hg) Log Koa (Koawin est ): 10.294 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000231 Octanol/air (Koa) model: 0.00483 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00827 Mackay model : 0.0181 Octanol/air (Koa) model: 0.279 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.9645 E-12 cm3/molecule-sec Half-Life = 0.446 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.356 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0132 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.327E+004 Log Koc: 4.921 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 = 4.474 (BCF = 2.981e+004) log Kow used: 7.25 (estimated) Volatilization from Water: Henry LC: 4.66E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 203.2 hours (8.467 days) Half-Life from Model Lake : 2351 hours (97.98 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 0.143 10.7 1000 Water 2.05 900 1000 Soil 28.5 1.8e+003 1000 Sediment 69.3 8.1e+003 0 Persistence Time: 3.07e+003 hr
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