Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,3S,6bR)-3-Ethoxy-1,4,9-trihydroxy-2,3,6b,7-tetrahydrobenzo[j]fluoranthen-8(1H)-one
CCO[C@H]1C[C@H](C2=C3c4cccc(c4C(=O)C[C@@H]3c5c2c1c(cc5)O)O)O
InChI=1S/C22H20O5/c1-2-27-17-9-16(26)22-18-11-4-3-5-13(23)19(11)15(25)8-12(18)10-6-7-14(24)21(17)20(10)22/h3-7,12,16-17,23-24,26H,2,8-9H2,1H3/t12-,16-,17+/m1/s1
DSVFBOXMAJTYHV-JLZZUVOBSA-N
CSID:552683, http://www.chemspider.com/Chemical-Structure.552683.html (accessed 06:51, 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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.96 (Adapted Stein & Brown method) Melting Pt (deg C): 239.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.35E-015 (Modified Grain method) Subcooled liquid VP: 8.99E-013 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): 144.9 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1192.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.66E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.439E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -11.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.716 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6668 Biowin2 (Non-Linear Model) : 0.0520 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7391 (weeks-months) Biowin4 (Primary Survey Model) : 3.5886 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2974 Biowin6 (MITI Non-Linear Model): 0.0215 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0754 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): 1.2E-010 Pa (8.99E-013 mm Hg) Log Koa (Koawin est ): 14.716 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.5E+004 Octanol/air (Koa) model: 128 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 = 467.9743 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.456 Min Ozone Reaction: OVERALL Ozone Rate Constant = 473.849976 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 3.483 Min Reaction With Nitrate Radicals May Be Important! 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 : 29.78 Log Koc: 1.474 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 = 0.835 (BCF = 6.834) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 5.66E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.975E+010 hours (8.228E+008 days) Half-Life from Model Lake : 2.154E+011 hours (8.976E+009 days) Removal In Wastewater Treatment: Total removal: 6.43 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 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 0.00244 0.0525 1000 Water 19.2 900 1000 Soil 80.2 1.8e+003 1000 Sediment 0.524 8.1e+003 0 Persistence Time: 1.03e+003 hr
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