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2,4-Dimethyl-6-(1-methylcyclohexyl)phenol
Cc1cc(c(c(c1)C2(CCCCC2)C)O)C
InChI=1S/C15H22O/c1-11-9-12(2)14(16)13(10-11)15(3)7-5-4-6-8-15/h9-10,16H,4-8H2,1-3H3
MXSKJYLPNPYQHH-UHFFFAOYSA-N
CSID:6240, http://www.chemspider.com/Chemical-Structure.6240.html (accessed 05:05, Apr 24, 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) = 5.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 323.38 (Adapted Stein & Brown method) Melting Pt (deg C): 101.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-005 (Modified Grain method) Subcooled liquid VP: 0.000169 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): 1.276 log Kow used: 5.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.568 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-006 atm-m3/mole Group Method: 5.35E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.845E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.88 (KowWin est) Log Kaw used: -4.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.008 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6848 Biowin2 (Non-Linear Model) : 0.5616 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4112 (weeks-months) Biowin4 (Primary Survey Model) : 3.2819 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3928 Biowin6 (MITI Non-Linear Model): 0.3029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0315 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): 0.0225 Pa (0.000169 mm Hg) Log Koa (Koawin est ): 10.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000133 Octanol/air (Koa) model: 0.0025 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00479 Mackay model : 0.0105 Octanol/air (Koa) model: 0.167 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.7994 E-12 cm3/molecule-sec Half-Life = 0.385 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.617 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00766 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.226E+004 Log Koc: 4.626 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 = 3.376 (BCF = 2376) log Kow used: 5.88 (estimated) Volatilization from Water: Henry LC: 5.35E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1619 hours (67.44 days) Half-Life from Model Lake : 1.778E+004 hours (740.9 days) Removal In Wastewater Treatment: Total removal: 91.57 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.80 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 0.155 9.24 1000 Water 4.61 900 1000 Soil 38.3 1.8e+003 1000 Sediment 56.9 8.1e+003 0 Persistence Time: 2.37e+003 hr
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