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5-[3-(Dimethylamino)propyl]-6(5H)-phenanthridinone
CN(C)CCCn1c2ccccc2c3ccccc3c1=O
InChI=1S/C18H20N2O/c1-19(2)12-7-13-20-17-11-6-5-9-15(17)14-8-3-4-10-16(14)18(20)21/h3-6,8-11H,7,12-13H2,1-2H3
TVPFRFLDGAWGAM-UHFFFAOYSA-N
CSID:26686, http://www.chemspider.com/Chemical-Structure.26686.html (accessed 06:49, May 13, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.44 (Adapted Stein & Brown method) Melting Pt (deg C): 178.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-008 (Modified Grain method) Subcooled liquid VP: 8.01E-007 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): 93.21 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.537 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.63E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.114E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -9.506 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.826 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6190 Biowin2 (Non-Linear Model) : 0.3766 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2706 (weeks-months) Biowin4 (Primary Survey Model) : 3.3607 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1346 Biowin6 (MITI Non-Linear Model): 0.0379 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6513 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): 0.000107 Pa (8.01E-007 mm Hg) Log Koa (Koawin est ): 10.826 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0281 Octanol/air (Koa) model: 0.0164 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.504 Mackay model : 0.692 Octanol/air (Koa) model: 0.568 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.2951 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.319 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.598 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3659 Log Koc: 3.563 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 = 0.313 (BCF = 2.054) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 7.63E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.285E+008 hours (5.354E+006 days) Half-Life from Model Lake : 1.402E+009 hours (5.84E+007 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.000215 2.64 1000 Water 36.2 900 1000 Soil 63.8 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.13e+003 hr
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