Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
2-Hydroxy-5-methoxy-3-{(2E)-3-methyl-5-[(1R,2S)-1,2,3-trimethyl-3-cyclohexen-1-yl]-2-penten-1-yl}-1,4-benzoquinone
C[C@@H]1C(=CCC[C@]1(C)CC/C(=C/CC2=C(C(=O)C=C(C2=O)OC)O)/C)C
InChI=1S/C22H30O4/c1-14(10-12-22(4)11-6-7-15(2)16(22)3)8-9-17-20(24)18(23)13-19(26-5)21(17)25/h7-8,13,16,24H,6,9-12H2,1-5H3/b14-8+/t16-,22-/m1/s1
RDBDWSGJCBFVNX-ABZGJHIISA-N
CSID:4945083, http://www.chemspider.com/Chemical-Structure.4945083.html (accessed 15:05, Apr 26, 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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.33 (Adapted Stein & Brown method) Melting Pt (deg C): 209.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.57E-012 (Modified Grain method) Subcooled liquid VP: 3.2E-010 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): 0.04474 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012655 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Quinone/Hydroquinone Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.764E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: -5.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.757 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2180 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3012 (weeks-months) Biowin4 (Primary Survey Model) : 3.2524 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3321 Biowin6 (MITI Non-Linear Model): 0.0454 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1475 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): 4.27E-008 Pa (3.2E-010 mm Hg) Log Koa (Koawin est ): 11.757 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 70.3 Octanol/air (Koa) model: 0.14 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.918 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.1339 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.608 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.012497 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.750 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.11 Log Koc: 1.827 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 = 3.889 (BCF = 7751) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 3.9E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.843E+004 hours (1184 days) Half-Life from Model Lake : 3.103E+005 hours (1.293E+004 days) Removal In Wastewater Treatment: Total removal: 91.98 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.21 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 0.00489 0.249 1000 Water 4.28 900 1000 Soil 36.3 1.8e+003 1000 Sediment 59.5 8.1e+003 0 Persistence Time: 2.41e+003 hr
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