You have reached the page for a ChemSpider record that has been deprecated.
This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.
Benzo[5,6]phenanthro[1,2-b]oxirene
O4c5ccc1c(ccc3c1c2ccccc2cc3)c45 CopyCopied
InChI=1S/C18H10O/c1-2-4-13-11(3-1)5-6-12-7-8-15-14(17(12)13)9-10-16-18(15)19-16/h1-10H CopyCopied
MOXRTCSEGXQIBJ-UHFFFAOYSA-N CopyCopied
Date of deprecation: 11:57, Oct 22, 2012 Reason for deprecation: Deprecate record: The highly strained (and unusual) structure seems unlikely.
If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.13 (Adapted Stein & Brown method) Melting Pt (deg C): 159.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-007 (Modified Grain method) Subcooled liquid VP: 3.18E-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): 0.02198 log Kow used: 5.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0047167 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.98E-007 atm-m3/mole Group Method: 4.25E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.900E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.81 (KowWin est) Log Kaw used: -4.691 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.501 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1068 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8063 (months ) Biowin4 (Primary Survey Model) : 2.8731 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2688 Biowin6 (MITI Non-Linear Model): 0.1251 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0598 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): 0.000424 Pa (3.18E-006 mm Hg) Log Koa (Koawin est ): 10.501 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00708 Octanol/air (Koa) model: 0.00778 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.204 Mackay model : 0.361 Octanol/air (Koa) model: 0.384 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.1740 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.017 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.282 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.266E+005 Log Koc: 5.630 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 = 3.776 (BCF = 5974) log Kow used: 5.81 (estimated) Volatilization from Water: Henry LC: 4.25E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2146 hours (89.41 days) Half-Life from Model Lake : 2.354E+004 hours (980.8 days) Removal In Wastewater Treatment: Total removal: 91.15 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.38 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 0.0264 2.03 1000 Water 3.73 1.44e+003 1000 Soil 40.9 2.88e+003 1000 Sediment 55.4 1.3e+004 0 Persistence Time: 3.49e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight