Try beta.chemspider
10-Azatricyclo[6.3.1.0~2,7~]dodeca-2,4,6-triene
C1C2CNCC1C3=CC=CC=C23
InChI=1S/C11H13N/c1-2-4-11-9-5-8(6-12-7-9)10(11)3-1/h1-4,8-9,12H,5-7H2
COMHUAMOJSTCMM-UHFFFAOYSA-N
CSID:8373558, http://www.chemspider.com/Chemical-Structure.8373558.html (accessed 12:56, Apr 26, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 264.04 (Adapted Stein & Brown method) Melting Pt (deg C): 67.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00518 (Modified Grain method) Subcooled liquid VP: 0.0129 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): 1.657e+004 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1300.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.08E-007 atm-m3/mole Group Method: 8.10E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.550E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -4.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.593 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9349 Biowin2 (Non-Linear Model) : 0.9531 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7220 (weeks-months) Biowin4 (Primary Survey Model) : 3.5242 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3443 Biowin6 (MITI Non-Linear Model): 0.3451 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1089 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): 1.72 Pa (0.0129 mm Hg) Log Koa (Koawin est ): 6.593 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E-006 Octanol/air (Koa) model: 9.62E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.3E-005 Mackay model : 0.00014 Octanol/air (Koa) model: 7.69E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.5960 E-12 cm3/molecule-sec Half-Life = 0.284 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.414 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000101 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3456 Log Koc: 3.539 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 = 0.767 (BCF = 5.852) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 8.1E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.121E+004 hours (3800 days) Half-Life from Model Lake : 9.951E+005 hours (4.146E+004 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.0666 6.83 1000 Water 26.1 900 1000 Soil 73.8 1.8e+003 1000 Sediment 0.091 8.1e+003 0 Persistence Time: 1.22e+003 hr
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