- 2 of 2 defined stereocentres
(3R,4R)-4,8-Dihydroxy-3-methyl-3,4-dihydro-1(2H)-naphthalenone
C[C@@H]1CC(=O)c2c(cccc2O)[C@@H]1O
InChI=1S/C11H12O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,11-12,14H,5H2,1H3/t6-,11-/m1/s1
YUPNHTWYVBHLMG-KSBSHMNSSA-N
CSID:391876, http://www.chemspider.com/Chemical-Structure.391876.html (accessed 02:12, Nov 29, 2023)
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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.45 (Adapted Stein & Brown method) Melting Pt (deg C): 126.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.63E-007 (Modified Grain method) Subcooled liquid VP: 4.74E-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): 1.795e+004 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8733e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.03E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.524E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -8.783 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.563 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9374 Biowin2 (Non-Linear Model) : 0.8644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9683 (weeks ) Biowin4 (Primary Survey Model) : 3.7173 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5309 Biowin6 (MITI Non-Linear Model): 0.5130 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2443 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000632 Pa (4.74E-006 mm Hg) Log Koa (Koawin est ): 10.563 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00475 Octanol/air (Koa) model: 0.00897 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.146 Mackay model : 0.275 Octanol/air (Koa) model: 0.418 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.0443 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.410 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.211 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.48 Log Koc: 1.371 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 = -0.173 (BCF = 0.6719) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 4.03E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.014E+007 hours (8.393E+005 days) Half-Life from Model Lake : 2.197E+008 hours (9.156E+006 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.000956 2.82 1000 Water 25.5 360 1000 Soil 74.5 720 1000 Sediment 0.0729 3.24e+003 0 Persistence Time: 683 hr
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