Try beta.chemspider
- 2 of 2 defined stereocentres
(1aR,9bS)-1a,9b-Dihydrophenanthro[9,10-b]oxirene
c1ccc2c(c1)-c3ccccc3[C@H]4[C@@H]2O4
InChI=1S/C14H10O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-14H/t13-,14+
PXPGRGGVENWVBD-OKILXGFUSA-N
CSID:391468, http://www.chemspider.com/Chemical-Structure.391468.html (accessed 00:08, Apr 27, 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.82 (Adapted Stein & Brown method) Melting Pt (deg C): 91.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00014 (Modified Grain method) Subcooled liquid VP: 0.000608 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): 6.422 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0979 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.571E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -4.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.172 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3077 Biowin2 (Non-Linear Model) : 0.0400 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7613 (weeks ) Biowin4 (Primary Survey Model) : 3.5578 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1820 Biowin6 (MITI Non-Linear Model): 0.1541 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1184 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): 0.0811 Pa (0.000608 mm Hg) Log Koa (Koawin est ): 8.172 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.7E-005 Octanol/air (Koa) model: 3.65E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00133 Mackay model : 0.00295 Octanol/air (Koa) model: 0.00291 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.7347 E-12 cm3/molecule-sec Half-Life = 1.225 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.694 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00214 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2090 Log Koc: 3.320 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 8.574E+002 L/mol-sec Ka Half-Life at pH 7: 2.245 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.782 (BCF = 60.52) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 2.73E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2990 hours (124.6 days) Half-Life from Model Lake : 3.274E+004 hours (1364 days) Removal In Wastewater Treatment: Total removal: 8.07 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.42 29.4 1000 Water 22.2 360 1000 Soil 75.9 720 1000 Sediment 0.563 3.24e+003 0 Persistence Time: 539 hr
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