2-[(Cyclohexylamino)methyl]-6-methyl-4-(2-methyl-2-propanyl)phenol
Cc1cc(cc(c1O)CNC2CCCCC2)C(C)(C)C
InChI=1S/C18H29NO/c1-13-10-15(18(2,3)4)11-14(17(13)20)12-19-16-8-6-5-7-9-16/h10-11,16,19-20H,5-9,12H2,1-4H3
DVMJYVSFWOSELO-UHFFFAOYSA-N
CSID:210656, http://www.chemspider.com/Chemical-Structure.210656.html (accessed 07:48, May 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.83 (Adapted Stein & Brown method) Melting Pt (deg C): 140.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.13E-007 (Modified Grain method) Subcooled liquid VP: 7.54E-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): 7.612 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 117.23 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 : 7.24E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.442E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -7.529 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.309 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7568 Biowin2 (Non-Linear Model) : 0.4925 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3843 (weeks-months) Biowin4 (Primary Survey Model) : 3.3113 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1724 Biowin6 (MITI Non-Linear Model): 0.0360 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6094 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): 0.00101 Pa (7.54E-006 mm Hg) Log Koa (Koawin est ): 13.309 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00298 Octanol/air (Koa) model: 5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0973 Mackay model : 0.193 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.0091 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.019 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.599E+004 Log Koc: 4.663 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 = 3.752 (BCF = 5645) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 7.24E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.342E+006 hours (5.592E+004 days) Half-Life from Model Lake : 1.464E+007 hours (6.101E+005 days) Removal In Wastewater Treatment: Total removal: 90.94 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 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 0.00329 2.04 1000 Water 4.18 900 1000 Soil 51.8 1.8e+003 1000 Sediment 44 8.1e+003 0 Persistence Time: 3.02e+003 hr
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