Try beta.chemspider
- Charge
1-(Pentamethylbenzyl)azepanium
c1(c(c(c(c(c1C)C)C)C)C)C[NH+]2CCCCCC2
InChI=1S/C18H29N/c1-13-14(2)16(4)18(17(5)15(13)3)12-19-10-8-6-7-9-11-19/h6-12H2,1-5H3/p+1
PMZJCJSYQROONM-UHFFFAOYSA-O
CSID:5525255, http://www.chemspider.com/Chemical-Structure.5525255.html (accessed 18:40, May 16, 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) = 6.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.87 (Adapted Stein & Brown method) Melting Pt (deg C): 114.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-005 (Modified Grain method) Subcooled liquid VP: 0.00014 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): 0.8305 log Kow used: 6.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8175 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.61E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.522E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.33 (KowWin est) Log Kaw used: -3.568 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6921 Biowin2 (Non-Linear Model) : 0.4968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9968 (months ) Biowin4 (Primary Survey Model) : 2.8428 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1254 Biowin6 (MITI Non-Linear Model): 0.0487 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8250 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): 0.0187 Pa (0.00014 mm Hg) Log Koa (Koawin est ): 9.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000161 Octanol/air (Koa) model: 0.00194 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00577 Mackay model : 0.0127 Octanol/air (Koa) model: 0.134 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 165.8990 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.774 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00923 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.114E+005 Log Koc: 5.047 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 = 4.178 (BCF = 1.506e+004) log Kow used: 6.33 (estimated) Volatilization from Water: Henry LC: 6.61E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 144.3 hours (6.013 days) Half-Life from Model Lake : 1709 hours (71.22 days) Removal In Wastewater Treatment: Total removal: 93.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.37 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 0.0177 1.55 1000 Water 2.21 1.44e+003 1000 Soil 33.5 2.88e+003 1000 Sediment 64.3 1.3e+004 0 Persistence Time: 4.14e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight