1,4-Bis(4-methylphenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene
Cc1ccc(cc1)c2cn3c4c2CCCCn4c(n3)c5ccc(cc5)C
InChI=1S/C23H23N3/c1-16-6-10-18(11-7-16)21-15-26-23-20(21)5-3-4-14-25(23)22(24-26)19-12-8-17(2)9-13-19/h6-13,15H,3-5,14H2,1-2H3
YYWHXRXHOKMTCN-UHFFFAOYSA-N
CSID:810866, http://www.chemspider.com/Chemical-Structure.810866.html (accessed 03:52, Apr 18, 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) = 7.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.67 (Adapted Stein & Brown method) Melting Pt (deg C): 217.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-010 (Modified Grain method) Subcooled liquid VP: 1.56E-008 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): 0.0003649 log Kow used: 7.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0033572 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.719E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.23 (KowWin est) Log Kaw used: -7.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.428 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7495 Biowin2 (Non-Linear Model) : 0.4764 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2223 (months ) Biowin4 (Primary Survey Model) : 3.1510 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1403 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2482 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): 2.08E-006 Pa (1.56E-008 mm Hg) Log Koa (Koawin est ): 14.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44 Octanol/air (Koa) model: 65.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.8599 E-12 cm3/molecule-sec Half-Life = 0.674 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.093 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.388E+007 Log Koc: 7.378 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 = 4.490 (BCF = 3.091e+004) log Kow used: 7.23 (estimated) Volatilization from Water: Henry LC: 1.55E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.97E+005 hours (2.904E+004 days) Half-Life from Model Lake : 7.603E+006 hours (3.168E+005 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.0612 16.2 1000 Water 1.35 1.44e+003 1000 Soil 37 2.88e+003 1000 Sediment 61.5 1.3e+004 0 Persistence Time: 5.36e+003 hr
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