Benzo[c]acridine
c1ccc2c(c1)ccc3c2nc4ccccc4c3
InChI=1S/C17H11N/c1-3-7-15-12(5-1)9-10-14-11-13-6-2-4-8-16(13)18-17(14)15/h1-11H
OAPPEBNXKAKQGS-UHFFFAOYSA-N
CSID:8826, http://www.chemspider.com/Chemical-Structure.8826.html (accessed 17:24, Dec 3, 2023)
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) = 4.49 Log Kow (Exper. database match) = 4.48 Exper. Ref: Helweg,C et al. (1997a) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.63 (Adapted Stein & Brown method) Melting Pt (deg C): 149.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.43E-007 (Modified Grain method) MP (exp database): 132 deg C Subcooled liquid VP: 6.41E-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): 0.3559 log Kow used: 4.48 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9893 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.56E-009 atm-m3/mole Group Method: 2.74E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.603E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (exp database) Log Kaw used: -6.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0189 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8931 (months ) Biowin4 (Primary Survey Model) : 2.8147 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1204 Biowin6 (MITI Non-Linear Model): 0.0589 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2136 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): 0.000855 Pa (6.41E-006 mm Hg) Log Koa (Koawin est ): 11.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00351 Octanol/air (Koa) model: 0.0277 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.113 Mackay model : 0.219 Octanol/air (Koa) model: 0.689 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.0001 E-12 cm3/molecule-sec Half-Life = 0.382 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.584 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.166 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.313E+005 Log Koc: 5.364 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 = 2.750 (BCF = 561.8) log Kow used: 4.48 (expkow database) Volatilization from Water: Henry LC: 2.74E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.236E+004 hours (1348 days) Half-Life from Model Lake : 3.531E+005 hours (1.471E+004 days) Removal In Wastewater Treatment: Total removal: 54.97 percent Total biodegradation: 0.51 percent Total sludge adsorption: 54.46 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 0.079 9.17 1000 Water 9.28 1.44e+003 1000 Soil 81.9 2.88e+003 1000 Sediment 8.75 1.3e+004 0 Persistence Time: 2.45e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight