Try beta.chemspider
2-[(Dimethylamino)methyl]-4,6-bis(2-methyl-2-propanyl)phenol
CC(C)(C)c1cc(c(c(c1)C(C)(C)C)O)CN(C)C
InChI=1S/C17H29NO/c1-16(2,3)13-9-12(11-18(7)8)15(19)14(10-13)17(4,5)6/h9-10,19H,11H2,1-8H3
HKFRBBJLBRGTLM-UHFFFAOYSA-N
CSID:195108, http://www.chemspider.com/Chemical-Structure.195108.html (accessed 06:14, Jun 1, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.78 (Adapted Stein & Brown method) Melting Pt (deg C): 114.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-005 (Modified Grain method) Subcooled liquid VP: 7.68E-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): 35.01 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 157.97 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 : 2.05E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.000E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -7.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1648 Biowin2 (Non-Linear Model) : 0.0041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9944 (months ) Biowin4 (Primary Survey Model) : 2.9125 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0071 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6613 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): 0.0102 Pa (7.68E-005 mm Hg) Log Koa (Koawin est ): 12.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000293 Octanol/air (Koa) model: 0.361 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0105 Mackay model : 0.0229 Octanol/air (Koa) model: 0.966 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.5492 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.358 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0167 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.381E+004 Log Koc: 4.731 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 = 2.766 (BCF = 582.9) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 2.05E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.635E+005 hours (1.931E+004 days) Half-Life from Model Lake : 5.057E+006 hours (2.107E+005 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 0.00683 2.71 1000 Water 6.11 1.44e+003 1000 Soil 71.2 2.88e+003 1000 Sediment 22.7 1.3e+004 0 Persistence Time: 3.37e+003 hr
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