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2-Methyl-5-(1,2,3-trimethyl-2-cyclopenten-1-yl)phenol
CC1(CCC(\C)=C1\C)c2cc(O)c(C)cc2
InChI=1S/C15H20O/c1-10-7-8-15(4,12(10)3)13-6-5-11(2)14(16)9-13/h5-6,9,16H,7-8H2,1-4H3
AGMIVVAYCIYLIV-UHFFFAOYSA-N
CSID:9588177, http://www.chemspider.com/Chemical-Structure.9588177.html (accessed 04:33, Jul 4, 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) = 5.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.64 (Adapted Stein & Brown method) Melting Pt (deg C): 104.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-005 (Modified Grain method) Subcooled liquid VP: 0.000187 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): 1.787 log Kow used: 5.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.981 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.922E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.72 (KowWin est) Log Kaw used: -3.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.680 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6311 Biowin2 (Non-Linear Model) : 0.4254 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4905 (weeks-months) Biowin4 (Primary Survey Model) : 3.3534 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3072 Biowin6 (MITI Non-Linear Model): 0.1634 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5542 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): 0.0249 Pa (0.000187 mm Hg) Log Koa (Koawin est ): 9.680 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00012 Octanol/air (Koa) model: 0.00117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00433 Mackay model : 0.00953 Octanol/air (Koa) model: 0.0859 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.3626 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.634 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00693 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.835E+004 Log Koc: 4.584 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 = 3.704 (BCF = 5054) log Kow used: 5.72 (estimated) Volatilization from Water: Henry LC: 2.68E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 322.8 hours (13.45 days) Half-Life from Model Lake : 3645 hours (151.9 days) Removal In Wastewater Treatment: Total removal: 90.50 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.74 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00895 0.394 1000 Water 5.62 900 1000 Soil 40.8 1.8e+003 1000 Sediment 53.6 8.1e+003 0 Persistence Time: 2.12e+003 hr
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