Try beta.chemspider
- 2 of 2 defined stereocentres
1-[(14dS,14eS)-14d,14e-Dimethyl-14d,14e-dihydroacenaphtho[1,2-e]pyren-2-yl]ethanone
O=C(C=1\C=C2\C6=C(/C3=C/C=C\C4=C\C=C(\C=1)[C@]2(C)[C@]34C)c5c7c(ccc5)cccc67)C
InChI=1S/C30H22O/c1-17(31)19-15-21-14-13-20-9-6-12-24-27-22-10-4-7-18-8-5-11-23(26(18)22)28(27)25(16-19)30(21,3)29(20,24)2/h4-16H,1-3H3/t29-,30-/m0/s1
WGFDRBUTTPJEIC-KYJUHHDHSA-N
CSID:8986197, http://www.chemspider.com/Chemical-Structure.8986197.html (accessed 15:16, Jul 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) = 8.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.60 (Adapted Stein & Brown method) Melting Pt (deg C): 224.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.8E-011 (Modified Grain method) Subcooled liquid VP: 6.51E-009 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): 7.985e-006 log Kow used: 8.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.648e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.152E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.76 (KowWin est) Log Kaw used: -6.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.761 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1968 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8718 (months ) Biowin4 (Primary Survey Model) : 2.9437 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1266 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5502 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): 8.68E-007 Pa (6.51E-009 mm Hg) Log Koa (Koawin est ): 14.761 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.46 Octanol/air (Koa) model: 142 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 594.5665 E-12 cm3/molecule-sec Half-Life = 0.018 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.952 Min Ozone Reaction: OVERALL Ozone Rate Constant = 119.811996 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.774 Min Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.134E+007 Log Koc: 7.329 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 = 2.396 (BCF = 248.7) log Kow used: 8.76 (estimated) Volatilization from Water: Henry LC: 2.44E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.79E+004 hours (1996 days) Half-Life from Model Lake : 5.227E+005 hours (2.178E+004 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00153 0.15 1000 Water 1.4 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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