Try beta.chemspider
8-(2,3-Dihydro-4H-1,4-benzoxazin-4-ylsulfonyl)-6,7-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinolin-3(2H)-one
c1ccc2c(c1)N(CCO2)S(=O)(=O)c3ccc4c5c3CCCN5C(=O)CO4
InChI=1S/C19H18N2O5S/c22-18-12-26-16-7-8-17(13-4-3-9-20(18)19(13)16)27(23,24)21-10-11-25-15-6-2-1-5-14(15)21/h1-2,5-8H,3-4,9-12H2
XUFDQQUFDOCOQS-UHFFFAOYSA-N
CSID:4466208, http://www.chemspider.com/Chemical-Structure.4466208.html (accessed 16:08, May 9, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.78 (Adapted Stein & Brown method) Melting Pt (deg C): 243.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-012 (Modified Grain method) Subcooled liquid VP: 5.38E-010 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): 18.92 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.97882 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.154E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -10.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.649 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0922 Biowin2 (Non-Linear Model) : 0.9950 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0999 (months ) Biowin4 (Primary Survey Model) : 3.5814 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1719 Biowin6 (MITI Non-Linear Model): 0.0349 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6702 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): 7.17E-008 Pa (5.38E-010 mm Hg) Log Koa (Koawin est ): 13.649 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 41.8 Octanol/air (Koa) model: 10.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.1799 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.939 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3551 Log Koc: 3.550 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 = 1.367 (BCF = 23.31) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 2.63E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.376E+009 hours (1.823E+008 days) Half-Life from Model Lake : 4.774E+010 hours (1.989E+009 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 0.00372 3.88 1000 Water 13 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 0.159 1.3e+004 0 Persistence Time: 2.45e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight