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7-Methoxy-3H-phenoxazin-3-one
COc1ccc2c(c1)oc-3cc(=O)ccc3n2
InChI=1S/C13H9NO3/c1-16-9-3-5-11-13(7-9)17-12-6-8(15)2-4-10(12)14-11/h2-7H,1H3
KNYYMGDYROYBRE-UHFFFAOYSA-N
CSID:106505, http://www.chemspider.com/Chemical-Structure.106505.html (accessed 19:33, Apr 29, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.65 (Adapted Stein & Brown method) Melting Pt (deg C): 131.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.96E-006 (Modified Grain method) Subcooled liquid VP: 6.97E-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): 1395 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 84.737 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.277E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -7.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.743 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9100 Biowin2 (Non-Linear Model) : 0.9787 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5583 (weeks-months) Biowin4 (Primary Survey Model) : 3.6519 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5880 Biowin6 (MITI Non-Linear Model): 0.4776 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2138 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): 0.00929 Pa (6.97E-005 mm Hg) Log Koa (Koawin est ): 8.743 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000323 Octanol/air (Koa) model: 0.000136 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0115 Mackay model : 0.0252 Octanol/air (Koa) model: 0.0107 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.5246 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec Half-Life = 1.091 Days (at 7E11 mol/cm3) Half-Life = 26.194 Hrs Fraction sorbed to airborne particulates (phi): 0.0184 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 302.5 Log Koc: 2.481 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 = 0.521 (BCF = 3.315) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 1.72E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.131E+005 hours (2.138E+004 days) Half-Life from Model Lake : 5.598E+006 hours (2.332E+005 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.0151 1.02 1000 Water 32.8 900 1000 Soil 67.1 1.8e+003 1000 Sediment 0.0876 8.1e+003 0 Persistence Time: 1.06e+003 hr
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