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6a,7a-Dihydropyreno[1,2-b]oxirene
C1=CC2=C3C(=C1)C=CC4=C3C(=CC5C4O5)C=C2
InChI=1S/C16H10O/c1-2-9-4-5-11-8-13-16(17-13)12-7-6-10(3-1)14(9)15(11)12/h1-8,13,16H
IRYBKFGKUNZRSI-UHFFFAOYSA-N
CSID:7822259, http://www.chemspider.com/Chemical-Structure.7822259.html (accessed 04:12, Apr 24, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.95 (Adapted Stein & Brown method) Melting Pt (deg C): 118.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-005 (Modified Grain method) Subcooled liquid VP: 0.000125 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): 2.881 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.92949 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 : 6.49E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.485E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -5.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.066 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2963 Biowin2 (Non-Linear Model) : 0.0287 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7082 (weeks-months) Biowin4 (Primary Survey Model) : 3.5231 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1266 Biowin6 (MITI Non-Linear Model): 0.0447 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0463 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): 0.0167 Pa (0.000125 mm Hg) Log Koa (Koawin est ): 9.066 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00018 Octanol/air (Koa) model: 0.000286 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00646 Mackay model : 0.0142 Octanol/air (Koa) model: 0.0223 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.8414 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 758.160034 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.177 Min Fraction sorbed to airborne particulates (phi): 0.0103 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6823 Log Koc: 3.834 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 9.687E+003 L/mol-sec Ka Half-Life at pH 7: 11.925 minutes Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.984 (BCF = 96.33) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 6.49E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.333E+004 hours (555.4 days) Half-Life from Model Lake : 1.455E+005 hours (6064 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 0.00161 0.0352 1000 Water 18.2 900 1000 Soil 80.5 1.8e+003 1000 Sediment 1.29 8.1e+003 0 Persistence Time: 1.05e+003 hr
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