- 2 of 2 defined stereocentres
(2S,4R)-2,4,8-Trihydroxy-3,4-dihydro-1(2H)-naphthalenone
c1cc2c(c(c1)O)C(=O)[C@H](C[C@H]2O)O
InChI=1S/C10H10O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-3,7-8,11-13H,4H2/t7-,8+/m1/s1
FHAMKLIXDLEUPK-SFYZADRCSA-N
CSID:9450563, http://www.chemspider.com/Chemical-Structure.9450563.html (accessed 23:10, Apr 19, 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) = 0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.55 (Adapted Stein & Brown method) Melting Pt (deg C): 142.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-008 (Modified Grain method) Subcooled liquid VP: 3.25E-007 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): 1.141e+005 log Kow used: 0.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 4.73E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.747E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.23 (KowWin est) Log Kaw used: -6.714 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0952 Biowin2 (Non-Linear Model) : 0.9499 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1239 (weeks ) Biowin4 (Primary Survey Model) : 3.8439 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6857 Biowin6 (MITI Non-Linear Model): 0.7271 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4567 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): 4.33E-005 Pa (3.25E-007 mm Hg) Log Koa (Koawin est ): 6.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0692 Octanol/air (Koa) model: 2.16E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.714 Mackay model : 0.847 Octanol/air (Koa) model: 0.000173 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.5934 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.401 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.781 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 0.23 (estimated) Volatilization from Water: Henry LC: 4.73E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.725E+005 hours (7187 days) Half-Life from Model Lake : 1.882E+006 hours (7.841E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.185 2.8 1000 Water 42.3 360 1000 Soil 57.4 720 1000 Sediment 0.0786 3.24e+003 0 Persistence Time: 441 hr
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