Try beta.chemspider
- 2 of 2 defined stereocentres
(1aS,9cR)-1a,9c-Dihydrophenanthro[3,4-b]oxirene
c1ccc2c(c1)ccc3c2[C@@H]4[C@@H](O4)C=C3
InChI=1S/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H/t12-,14-/m0/s1
SHJAOFFXDWCMOC-JSGCOSHPSA-N
CSID:10140250, http://www.chemspider.com/Chemical-Structure.10140250.html (accessed 00:59, Jul 7, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.27 (Adapted Stein & Brown method) Melting Pt (deg C): 91.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000145 (Modified Grain method) Subcooled liquid VP: 0.000626 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): 58.16 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0941 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.372E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -4.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.385 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) : 0.2001 Biowin6 (MITI Non-Linear Model): 0.0930 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0683 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): 0.0835 Pa (0.000626 mm Hg) Log Koa (Koawin est ): 8.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.59E-005 Octanol/air (Koa) model: 5.96E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0013 Mackay model : 0.00287 Octanol/air (Koa) model: 0.00474 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.2948 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.406 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.00208 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2048 Log Koc: 3.311 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 3.282E+003 L/mol-sec Ka Half-Life at pH 7: 35.192 minutes Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.920 (BCF = 83.15) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 2.53E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3227 hours (134.4 days) Half-Life from Model Lake : 3.532E+004 hours (1471 days) Removal In Wastewater Treatment: Total removal: 10.96 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 0.117 1.17 1000 Water 24.6 360 1000 Soil 74.4 720 1000 Sediment 0.893 3.24e+003 0 Persistence Time: 467 hr
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