Try beta.chemspider
2-(2-Furyl)-6,7,8,9-tetrahydro-4H,5H-cyclohepta[4,5]thieno[2,3-d][1,3]oxazin-4-one
c1cc(oc1)c2nc3c(c4c(s3)CCCCC4)c(=O)o2
InChI=1S/C15H13NO3S/c17-15-12-9-5-2-1-3-7-11(9)20-14(12)16-13(19-15)10-6-4-8-18-10/h4,6,8H,1-3,5,7H2
CYSBQOZDMJMKOX-UHFFFAOYSA-N
CSID:705487, http://www.chemspider.com/Chemical-Structure.705487.html (accessed 04:36, Apr 26, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.77 (Adapted Stein & Brown method) Melting Pt (deg C): 184.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-008 (Modified Grain method) Subcooled liquid VP: 8.81E-007 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): 10.31 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.035 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.004E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -5.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.923 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8943 Biowin2 (Non-Linear Model) : 0.9847 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5547 (weeks-months) Biowin4 (Primary Survey Model) : 3.5251 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1735 Biowin6 (MITI Non-Linear Model): 0.0757 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1180 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): 0.000117 Pa (8.81E-007 mm Hg) Log Koa (Koawin est ): 8.923 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0255 Octanol/air (Koa) model: 0.000206 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.48 Mackay model : 0.671 Octanol/air (Koa) model: 0.0162 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.3194 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.143 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.576 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.463E+004 Log Koc: 4.539 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 = 2.140 (BCF = 137.9) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 1.43E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6942 hours (289.2 days) Half-Life from Model Lake : 7.587E+004 hours (3161 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 0.088 2.29 1000 Water 17 900 1000 Soil 81 1.8e+003 1000 Sediment 1.93 8.1e+003 0 Persistence Time: 1.12e+003 hr
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