Try beta.chemspider
- Charge
11-Butyl-14,15-dimethyl-11-azoniatetracyclo[6.5.2.0~2,7~.0~9,13~]pentadeca-2,4,6,14-tetraene
CCCC[NH+]1CC2C(C1)C3c4ccccc4C2C(=C3C)C
InChI=1S/C20H27N/c1-4-5-10-21-11-17-18(12-21)20-14(3)13(2)19(17)15-8-6-7-9-16(15)20/h6-9,17-20H,4-5,10-12H2,1-3H3/p+1
JPSFGSPLPBHBRI-UHFFFAOYSA-O
CSID:4423470, http://www.chemspider.com/Chemical-Structure.4423470.html (accessed 06:29, May 22, 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.60 (Adapted Stein & Brown method) Melting Pt (deg C): 131.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.07E-006 (Modified Grain method) Subcooled liquid VP: 5.93E-005 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): 3.587 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14446 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.81E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.234E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -3.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.064 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6261 Biowin2 (Non-Linear Model) : 0.4470 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4711 (weeks-months) Biowin4 (Primary Survey Model) : 3.2857 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0172 Biowin6 (MITI Non-Linear Model): 0.0204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4228 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): 0.00791 Pa (5.93E-005 mm Hg) Log Koa (Koawin est ): 9.064 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000379 Octanol/air (Koa) model: 0.000284 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0135 Mackay model : 0.0295 Octanol/air (Koa) model: 0.0222 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.3208 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.588 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0215 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.839E+005 Log Koc: 5.685 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 = 3.492 (BCF = 3107) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 5.81E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 170.8 hours (7.115 days) Half-Life from Model Lake : 2004 hours (83.48 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.72 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00525 0.192 1000 Water 7.71 900 1000 Soil 48.4 1.8e+003 1000 Sediment 43.9 8.1e+003 0 Persistence Time: 1.79e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight