Try beta.chemspider
5,8-Dihydroxy-2-(4-methyl-3-penten-1-yl)-1,4-naphthoquinone
CC(=CCCC1=CC(=O)c2c(ccc(c2C1=O)O)O)C
InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3
VOMDIEGPEURZJO-UHFFFAOYSA-N
CSID:89341, http://www.chemspider.com/Chemical-Structure.89341.html (accessed 06:12, Jun 8, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.00 (Adapted Stein & Brown method) Melting Pt (deg C): 186.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-010 (Modified Grain method) Subcooled liquid VP: 2.3E-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): 2.983 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 312.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.597E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -8.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8632 Biowin2 (Non-Linear Model) : 0.5133 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6652 (weeks-months) Biowin4 (Primary Survey Model) : 3.4898 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3944 Biowin6 (MITI Non-Linear Model): 0.1829 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2313 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): 3.07E-006 Pa (2.3E-008 mm Hg) Log Koa (Koawin est ): 13.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.978 Octanol/air (Koa) model: 3.33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.2107 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.175 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.389 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1360 Log Koc: 3.133 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 = 2.386 (BCF = 243.1) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 2.27E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.256E+006 hours (1.773E+005 days) Half-Life from Model Lake : 4.643E+007 hours (1.935E+006 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 0.492 1000 Water 10.2 900 1000 Soil 61 1.8e+003 1000 Sediment 28.8 8.1e+003 0 Persistence Time: 1.61e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight