Try beta.chemspider
1a,2,9,9a-Tetrahydroanthra[2,3-b]oxirene
c1ccc2cc3c(cc2c1)CC4C(C3)O4
InChI=1S/C14H12O/c1-2-4-10-6-12-8-14-13(15-14)7-11(12)5-9(10)3-1/h1-6,13-14H,7-8H2
VYFQNEPGUNYZJV-UHFFFAOYSA-N
CSID:2014975, http://www.chemspider.com/Chemical-Structure.2014975.html (accessed 10:40, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 319.51 (Adapted Stein & Brown method) Melting Pt (deg C): 90.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000162 (Modified Grain method) Subcooled liquid VP: 0.000688 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): 37.23 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.3736 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.12E-007 atm-m3/mole Group Method: 3.97E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.124E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -4.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.222 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4161 Biowin2 (Non-Linear Model) : 0.1137 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6071 (weeks-months) Biowin4 (Primary Survey Model) : 3.4178 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0926 Biowin6 (MITI Non-Linear Model): 0.0459 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1584 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): 0.0917 Pa (0.000688 mm Hg) Log Koa (Koawin est ): 8.222 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.27E-005 Octanol/air (Koa) model: 4.09E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00118 Mackay model : 0.00261 Octanol/air (Koa) model: 0.00326 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.4042 E-12 cm3/molecule-sec Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.876 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00189 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1965 Log Koc: 3.293 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.294E-001 L/mol-sec Ka Half-Life at pH 7: 1.698 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.085 (BCF = 121.7) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 6.12E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1342 hours (55.9 days) Half-Life from Model Lake : 1.475E+004 hours (614.7 days) Removal In Wastewater Treatment: Total removal: 16.09 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.156 3.75 1000 Water 17.7 900 1000 Soil 80.5 1.8e+003 1000 Sediment 1.7 8.1e+003 0 Persistence Time: 1.08e+003 hr
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