Try beta.chemspider
- 4 of 4 defined stereocentres
2-Hydroxy-5-[(3-methylbutyl)amino]-3-{[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl]methyl}-1,4-benzoquinone
C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C(=O)C=C(C3=O)NCCC(C)C)O)CCCC2=C)C
InChI=1S/C26H39NO3/c1-16(2)11-13-27-20-14-21(28)24(30)19(23(20)29)15-26(6)18(4)10-12-25(5)17(3)8-7-9-22(25)26/h14,16,18,22,27,30H,3,7-13,15H2,1-2,4-6H3/t18-,22+,25+,26+/m0/s1
VNDCVHMWISOLKI-DVBYZVISSA-N
CSID:10313302, http://www.chemspider.com/Chemical-Structure.10313302.html (accessed 23:29, Apr 24, 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) = 7.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.12 (Adapted Stein & Brown method) Melting Pt (deg C): 227.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-013 (Modified Grain method) Subcooled liquid VP: 2.07E-011 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): 0.002056 log Kow used: 7.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020345 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.706E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.13 (KowWin est) Log Kaw used: -11.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.351 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5090 Biowin2 (Non-Linear Model) : 0.0068 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0004 (months ) Biowin4 (Primary Survey Model) : 3.0724 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2885 Biowin6 (MITI Non-Linear Model): 0.0192 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5336 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): 2.76E-009 Pa (2.07E-011 mm Hg) Log Koa (Koawin est ): 18.351 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E+003 Octanol/air (Koa) model: 5.51E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.2168 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.782 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.962500 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.838 Hrs 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 : 3153 Log Koc: 3.499 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 = 4.633 (BCF = 4.294e+004) log Kow used: 7.13 (estimated) Volatilization from Water: Henry LC: 1.47E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.1E+009 hours (3.375E+008 days) Half-Life from Model Lake : 8.837E+010 hours (3.682E+009 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.00598 0.845 1000 Water 1.45 1.44e+003 1000 Soil 34.2 2.88e+003 1000 Sediment 64.3 1.3e+004 0 Persistence Time: 4.98e+003 hr
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