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11-Hydroxy-13-oxa-20-aza-4-azoniatetracyclo[12.2.2.2~3,6~.1~8,12~]henicosa-1(16),8(19),9,11,14,17-hexaene
c1cc2ccc1CC3CNC(Cc4ccc(c(c4)O2)O)C[NH2+]3
InChI=1S/C18H20N2O2/c21-17-6-3-13-8-15-11-19-14(10-20-15)7-12-1-4-16(5-2-12)22-18(17)9-13/h1-6,9,14-15,19-21H,7-8,10-11H2/p+1
UOLONRFQMXQQFB-UHFFFAOYSA-O
CSID:4423383, http://www.chemspider.com/Chemical-Structure.4423383.html (accessed 04:28, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.61 (Adapted Stein & Brown method) Melting Pt (deg C): 192.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.8E-010 (Modified Grain method) Subcooled liquid VP: 5.08E-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): 151.7 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8658.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.262E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -13.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.792 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2712 Biowin2 (Non-Linear Model) : 0.9952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4417 (weeks-months) Biowin4 (Primary Survey Model) : 3.4865 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1669 Biowin6 (MITI Non-Linear Model): 0.0183 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3767 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): 6.77E-006 Pa (5.08E-008 mm Hg) Log Koa (Koawin est ): 16.792 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.443 Octanol/air (Koa) model: 1.52E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.973 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 250.9950 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.511 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.038E+005 Log Koc: 5.847 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 = 1.470 (BCF = 29.54) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 2.61E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.862E+012 hours (1.609E+011 days) Half-Life from Model Lake : 4.213E+013 hours (1.755E+012 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 4.78e-008 1.02 1000 Water 13.7 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.211 8.1e+003 0 Persistence Time: 1.74e+003 hr
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