- 2 of 2 defined stereocentres
(1S,2S)-1,2-Dihydro-1,2-acenaphthylenediol
c1cc2cccc3c2c(c1)[C@@H]([C@H]3O)O
InChI=1S/C12H10O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6,11-14H/t11-,12-/m0/s1
ARGFAPRYULRPAN-RYUDHWBXSA-N
CSID:389227, http://www.chemspider.com/Chemical-Structure.389227.html (accessed 01:35, 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) = 1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.55 (Adapted Stein & Brown method) Melting Pt (deg C): 121.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-007 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 216.6 log Kow used: 1.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3087.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.78E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.844E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.48 (KowWin est) Log Kaw used: -7.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9764 Biowin2 (Non-Linear Model) : 0.9309 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1076 (weeks ) Biowin4 (Primary Survey Model) : 3.8380 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5102 Biowin6 (MITI Non-Linear Model): 0.5996 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5952 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): 0.000199 Pa (1.49E-006 mm Hg) Log Koa (Koawin est ): 9.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0151 Octanol/air (Koa) model: 0.00048 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.353 Mackay model : 0.547 Octanol/air (Koa) model: 0.037 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.6373 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.767 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.45 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.63 Log Koc: 1.194 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 = 0.440 (BCF = 2.757) log Kow used: 1.48 (estimated) Volatilization from Water: Henry LC: 3.78E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.114E+006 hours (8.807E+004 days) Half-Life from Model Lake : 2.306E+007 hours (9.607E+005 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.0124 3.54 1000 Water 29.6 360 1000 Soil 70.3 720 1000 Sediment 0.0697 3.24e+003 0 Persistence Time: 637 hr
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