Try beta.chemspider
- 1 of 1 defined stereocentres
3-Hydroxy-5-methyl-2-[(2S)-6-methyl-5-hepten-2-yl]-1,4-benzoquinone
CC1=CC(=O)C(=C(C1=O)O)[C@@H](C)CCC=C(C)C
InChI=1S/C15H20O3/c1-9(2)6-5-7-10(3)13-12(16)8-11(4)14(17)15(13)18/h6,8,10,18H,5,7H2,1-4H3/t10-/m0/s1
JZXORCGMYQZBBQ-JTQLQIEISA-N
CSID:557661, http://www.chemspider.com/Chemical-Structure.557661.html (accessed 00:39, Apr 25, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.85 (Adapted Stein & Brown method) Melting Pt (deg C): 138.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.19E-008 (Modified Grain method) MP (exp database): 103.5 deg C Subcooled liquid VP: 2.45E-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): 18.05 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.31241 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.585E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -5.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.601 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8017 Biowin2 (Non-Linear Model) : 0.4242 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7654 (weeks ) Biowin4 (Primary Survey Model) : 3.5745 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4322 Biowin6 (MITI Non-Linear Model): 0.2538 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3941 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): 3.27E-005 Pa (2.45E-007 mm Hg) Log Koa (Koawin est ): 9.601 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0918 Octanol/air (Koa) model: 0.000979 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.768 Mackay model : 0.88 Octanol/air (Koa) model: 0.0727 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.6836 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.100 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 45.275002 E-17 cm3/molecule-sec Half-Life = 0.025 Days (at 7E11 mol/cm3) Half-Life = 36.449 Min Fraction sorbed to airborne particulates (phi): 0.824 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.06 Log Koc: 1.044 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 = 2.119 (BCF = 131.6) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 2.8E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.295E+004 hours (1373 days) Half-Life from Model Lake : 3.596E+005 hours (1.498E+004 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 0.0461 0.476 1000 Water 24 360 1000 Soil 74.5 720 1000 Sediment 1.48 3.24e+003 0 Persistence Time: 477 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight