Try beta.chemspider
- 1 of 1 defined stereocentres
8-Hydroxy-2-[(1S)-1-hydroxyethyl]naphtho[2,3-b]furan-4,9-dione
C[C@@H](c1cc2c(o1)C(=O)c3c(cccc3O)C2=O)O
InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m0/s1
CKCXAMWUYPZVFL-LURJTMIESA-N
CSID:391094, http://www.chemspider.com/Chemical-Structure.391094.html (accessed 11:57, May 4, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.18 (Adapted Stein & Brown method) Melting Pt (deg C): 181.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.19E-010 (Modified Grain method) Subcooled liquid VP: 1.81E-008 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): 237.3 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4413 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 : 2.23E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.999E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -12.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.300 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9128 Biowin2 (Non-Linear Model) : 0.6135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7999 (weeks ) Biowin4 (Primary Survey Model) : 3.5999 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4283 Biowin6 (MITI Non-Linear Model): 0.2675 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1624 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): 2.41E-006 Pa (1.81E-008 mm Hg) Log Koa (Koawin est ): 14.300 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24 Octanol/air (Koa) model: 49 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.9623 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.253 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 24.87 Log Koc: 1.396 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 = -0.447 (BCF = 0.3571) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 2.23E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.219E+010 hours (1.758E+009 days) Half-Life from Model Lake : 4.603E+011 hours (1.918E+010 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 2.54e-005 4.51 1000 Water 20.3 360 1000 Soil 79.6 720 1000 Sediment 0.0988 3.24e+003 0 Persistence Time: 735 hr
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