Try beta.chemspider
- 4 of 4 defined stereocentres
(5aR,6aR,12aS,13aS)-1,4,5,5a,6a,7,8,11,12,12a,13a,14-Dodecahydro-6,13-pentacenedione
C1C=CCC2=C1C[C@@H]3[C@H](C2)C(=O)[C@H]4CC5=C(CC=CC5)C[C@H]4C3=O
InChI=1S/C22H24O2/c23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24)20-12-16-8-4-3-7-15(16)11-19(20)21/h1-4,17-20H,5-12H2/t17-,18+,19-,20+
JDRLKDPCXUHELF-FGYAAKKASA-N
CSID:2033982, http://www.chemspider.com/Chemical-Structure.2033982.html (accessed 04:24, May 6, 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) = 4.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.88 (Adapted Stein & Brown method) Melting Pt (deg C): 182.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.86E-008 (Modified Grain method) Subcooled liquid VP: 1.67E-006 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): 0.6195 log Kow used: 4.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5513 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.98E-008 atm-m3/mole Group Method: 2.56E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.627E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.89 (KowWin est) Log Kaw used: -5.486 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6087 Biowin2 (Non-Linear Model) : 0.0796 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4461 (weeks-months) Biowin4 (Primary Survey Model) : 3.3410 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2267 Biowin6 (MITI Non-Linear Model): 0.0274 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0441 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): 0.000223 Pa (1.67E-006 mm Hg) Log Koa (Koawin est ): 10.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0135 Octanol/air (Koa) model: 0.00583 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.327 Mackay model : 0.519 Octanol/air (Koa) model: 0.318 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 379.0249 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.318 Min Ozone Reaction: OVERALL Ozone Rate Constant = 280.000000 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 5.894 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.423 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.29E+004 Log Koc: 4.360 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 = 3.066 (BCF = 1164) log Kow used: 4.89 (estimated) Volatilization from Water: Henry LC: 2.56E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.094E+008 hours (1.706E+007 days) Half-Life from Model Lake : 4.466E+009 hours (1.861E+008 days) Removal In Wastewater Treatment: Total removal: 73.92 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.26 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 2.64e-005 0.0858 1000 Water 8.68 900 1000 Soil 75.7 1.8e+003 1000 Sediment 15.6 8.1e+003 0 Persistence Time: 2.16e+003 hr
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