Try beta.chemspider
- 1 of 1 defined stereocentres
2-Methyl-5-[(2R)-6-methyl-5-hepten-2-yl]phenol
Cc1ccc(cc1O)[C@H](C)CCC=C(C)C
InChI=1S/C15H22O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-10,12,16H,5,7H2,1-4H3/t12-/m1/s1
FKWGCEDRLNNZOZ-GFCCVEGCSA-N
CSID:84081, http://www.chemspider.com/Chemical-Structure.84081.html (accessed 18:31, 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) = 5.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.89 (Adapted Stein & Brown method) Melting Pt (deg C): 86.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.27E-005 (Modified Grain method) Subcooled liquid VP: 0.000246 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): 1.45 log Kow used: 5.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.043 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.15E-006 atm-m3/mole Group Method: 2.08E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.242E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.81 (KowWin est) Log Kaw used: -3.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.487 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8687 Biowin2 (Non-Linear Model) : 0.8777 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6233 (weeks-months) Biowin4 (Primary Survey Model) : 3.4354 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2894 Biowin6 (MITI Non-Linear Model): 0.1957 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0829 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): 0.0328 Pa (0.000246 mm Hg) Log Koa (Koawin est ): 9.487 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.15E-005 Octanol/air (Koa) model: 0.000753 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00329 Mackay model : 0.00726 Octanol/air (Koa) model: 0.0568 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 189.4893 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.677 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00528 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.101E+004 Log Koc: 4.613 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 = 3.776 (BCF = 5968) log Kow used: 5.81 (estimated) Volatilization from Water: Henry LC: 2.08E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 417.4 hours (17.39 days) Half-Life from Model Lake : 4678 hours (194.9 days) Removal In Wastewater Treatment: Total removal: 91.15 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.38 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 0.00935 0.434 1000 Water 5.07 900 1000 Soil 38.9 1.8e+003 1000 Sediment 56.1 8.1e+003 0 Persistence Time: 2.23e+003 hr
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