- 2 of 2 defined stereocentres
(2R,4S)-4-Hydroxy-2-(3-methyl-2-buten-1-yl)-3,4-dihydro-1(2H)-naphthalenone
CC(=CC[C@@H]1C[C@@H](c2ccccc2C1=O)O)C
InChI=1S/C15H18O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,11,14,16H,8-9H2,1-2H3/t11-,14+/m1/s1
BTQXIESSQVRLCV-RISCZKNCSA-N
CSID:148296, http://www.chemspider.com/Chemical-Structure.148296.html (accessed 18:10, Mar 28, 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) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.44 (Adapted Stein & Brown method) Melting Pt (deg C): 113.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-007 (Modified Grain method) Subcooled liquid VP: 2.14E-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): 153.7 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 749 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.92E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.599E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -7.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8035 Biowin2 (Non-Linear Model) : 0.5994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8277 (weeks ) Biowin4 (Primary Survey Model) : 3.6227 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4176 Biowin6 (MITI Non-Linear Model): 0.2812 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0589 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): 0.000285 Pa (2.14E-006 mm Hg) Log Koa (Koawin est ): 10.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0105 Octanol/air (Koa) model: 0.0115 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.275 Mackay model : 0.457 Octanol/air (Koa) model: 0.48 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.2049 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.165 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): 0.366 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 144.3 Log Koc: 2.159 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 = 0.989 (BCF = 9.751) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 9.92E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.957E+005 hours (3.732E+004 days) Half-Life from Model Lake : 9.771E+006 hours (4.071E+005 days) Removal In Wastewater Treatment: Total removal: 8.91 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.76 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 0.0166 0.502 1000 Water 19.2 360 1000 Soil 80.3 720 1000 Sediment 0.547 3.24e+003 0 Persistence Time: 639 hr
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