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(4-Nitrophenyl)(1,3,5-triazatricyclo[3.3.1.1~3,7~]dec-7-yl)methanol
c1cc(ccc1C(C23CN4CN(C2)CN(C3)C4)O)[N+](=O)[O-]
InChI=1S/C14H18N4O3/c19-13(11-1-3-12(4-2-11)18(20)21)14-5-15-8-16(6-14)10-17(7-14)9-15/h1-4,13,19H,5-10H2
MLQRKNIXSOEBMC-UHFFFAOYSA-N
CSID:2154900, http://www.chemspider.com/Chemical-Structure.2154900.html (accessed 17:45, Jul 27, 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) = -1.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.99 (Adapted Stein & Brown method) Melting Pt (deg C): 173.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-009 (Modified Grain method) Subcooled liquid VP: 6.26E-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): 1e+006 log Kow used: -1.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.952E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.52 (KowWin est) Log Kaw used: -10.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.293 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3367 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5715 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4325 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2234 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8727 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): 8.35E-006 Pa (6.26E-008 mm Hg) Log Koa (Koawin est ): 9.293 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.359 Octanol/air (Koa) model: 0.000482 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.928 Mackay model : 0.966 Octanol/air (Koa) model: 0.0371 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 301.4669 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.545 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 502.6 Log Koc: 2.701 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 = 0.500 (BCF = 3.162) log Kow used: -1.52 (estimated) Volatilization from Water: Henry LC: 3.76E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.653E+009 hours (1.105E+008 days) Half-Life from Model Lake : 2.894E+010 hours (1.206E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 6.06e-005 0.852 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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