Benzo[b]naphtho[2,3-d]furan
c1ccc2cc3c(cc2c1)c4ccccc4o3
InChI=1S/C16H10O/c1-2-6-12-10-16-14(9-11(12)5-1)13-7-3-4-8-15(13)17-16/h1-10H
FTMRMQALUDDFQO-UHFFFAOYSA-N
CSID:64226, http://www.chemspider.com/Chemical-Structure.64226.html (accessed 20:13, Mar 28, 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) = 5.23 Log Kow (Exper. database match) = 5.05 Exper. Ref: De Voogt,P et al. (1990) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.57 (Adapted Stein & Brown method) Melting Pt (deg C): 128.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-006 (Modified Grain method) Subcooled liquid VP: 3.62E-005 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): 0.1328 log Kow used: 5.05 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.051073 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-006 atm-m3/mole Group Method: 7.05E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.266E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (exp database) Log Kaw used: -3.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.835 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7755 Biowin2 (Non-Linear Model) : 0.8964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6587 (weeks-months) Biowin4 (Primary Survey Model) : 3.6100 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3402 Biowin6 (MITI Non-Linear Model): 0.2225 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): 0.00483 Pa (3.62E-005 mm Hg) Log Koa (Koawin est ): 8.835 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000622 Octanol/air (Koa) model: 0.000168 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.022 Mackay model : 0.0474 Octanol/air (Koa) model: 0.0133 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.7407 E-12 cm3/molecule-sec Half-Life = 0.256 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.075 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0347 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.254E+005 Log Koc: 5.098 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 = 3.189 (BCF = 1543) log Kow used: 5.05 (expkow database) Volatilization from Water: Henry LC: 7.05E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 124.2 hours (5.175 days) Half-Life from Model Lake : 1479 hours (61.62 days) Removal In Wastewater Treatment: Total removal: 79.25 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.50 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.192 6.15 1000 Water 11.1 900 1000 Soil 60.6 1.8e+003 1000 Sediment 28.2 8.1e+003 0 Persistence Time: 1.44e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight