Try beta.chemspider
- Charge
1-[2-(Adamantan-1-yl)-2-(hydroxyimino)ethyl]pyridinium
c1cc[n+](cc1)CC(=NO)C23CC4CC(C2)CC(C4)C3
InChI=1S/C17H22N2O/c20-18-16(12-19-4-2-1-3-5-19)17-9-13-6-14(10-17)8-15(7-13)11-17/h1-5,13-15H,6-12H2/p+1
YQDNSXNZMJNNED-UHFFFAOYSA-O
CSID:4187257, http://www.chemspider.com/Chemical-Structure.4187257.html (accessed 04:30, Apr 29, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.22 (Adapted Stein & Brown method) Melting Pt (deg C): 141.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-008 (Modified Grain method) Subcooled liquid VP: 2.92E-007 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): 1.461 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4484 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.791E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -6.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.935 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4344 Biowin2 (Non-Linear Model) : 0.0712 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3873 (weeks-months) Biowin4 (Primary Survey Model) : 3.3028 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2186 Biowin6 (MITI Non-Linear Model): 0.0547 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5510 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): 3.89E-005 Pa (2.92E-007 mm Hg) Log Koa (Koawin est ): 10.935 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0771 Octanol/air (Koa) model: 0.0211 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.736 Mackay model : 0.86 Octanol/air (Koa) model: 0.628 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.8274 E-12 cm3/molecule-sec Half-Life = 0.514 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.163 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.798 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.316E+005 Log Koc: 5.119 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 = 2.987 (BCF = 970.7) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 1.75E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.512E+004 hours (2297 days) Half-Life from Model Lake : 6.014E+005 hours (2.506E+004 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 0.163 12.3 1000 Water 10.9 900 1000 Soil 73.3 1.8e+003 1000 Sediment 15.7 8.1e+003 0 Persistence Time: 1.67e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight