Try beta.chemspider
4-(1-Azepanylmethyl)-2,6-bis(2-methyl-2-propanyl)phenol
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)CN2CCCCCC2
InChI=1S/C21H35NO/c1-20(2,3)17-13-16(14-18(19(17)23)21(4,5)6)15-22-11-9-7-8-10-12-22/h13-14,23H,7-12,15H2,1-6H3
LCPBHCJDIYPASC-UHFFFAOYSA-N
CSID:1361890, http://www.chemspider.com/Chemical-Structure.1361890.html (accessed 23:33, Apr 25, 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) = 6.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.34 (Adapted Stein & Brown method) Melting Pt (deg C): 154.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-007 (Modified Grain method) Subcooled liquid VP: 2.33E-006 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): 2.376 log Kow used: 6.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.6537 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 : 2.80E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.969E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.09 (KowWin est) Log Kaw used: -6.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.031 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1391 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8748 (months ) Biowin4 (Primary Survey Model) : 2.8344 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0363 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2222 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): 0.000311 Pa (2.33E-006 mm Hg) Log Koa (Koawin est ): 13.031 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00966 Octanol/air (Koa) model: 2.64 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.259 Mackay model : 0.436 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.0399 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.078 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.591E+005 Log Koc: 5.880 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 = 3.537 (BCF = 3445) log Kow used: 6.09 (estimated) Volatilization from Water: Henry LC: 2.8E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.726E+005 hours (1.553E+004 days) Half-Life from Model Lake : 4.065E+006 hours (1.694E+005 days) Removal In Wastewater Treatment: Total removal: 92.50 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.73 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 0.00719 2.16 1000 Water 2.35 1.44e+003 1000 Soil 45.3 2.88e+003 1000 Sediment 52.3 1.3e+004 0 Persistence Time: 4.85e+003 hr
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