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6-Chloro-4-(cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-1-ium
c1cc2c(cc1Cl)C(OC(=O)[NH2+]2)(C#CC3CC3)C(F)(F)F
InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/p+1
XPOQHMRABVBWPR-UHFFFAOYSA-O
CSID:21240771, http://www.chemspider.com/Chemical-Structure.21240771.html (accessed 07:59, Apr 25, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.35 (Adapted Stein & Brown method) Melting Pt (deg C): 164.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.77E-007 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 0.9817 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.092933 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.03E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.595E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -6.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.232 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2100 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5232 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9927 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0680 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3873 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): 0.00136 Pa (1.02E-005 mm Hg) Log Koa (Koawin est ): 11.232 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00221 Octanol/air (Koa) model: 0.0419 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0738 Mackay model : 0.15 Octanol/air (Koa) model: 0.77 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.0569 E-12 cm3/molecule-sec Half-Life = 0.254 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.052 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.112 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.099E+004 Log Koc: 4.041 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 = 2.911 (BCF = 815) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 7.03E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.48E+005 hours (6166 days) Half-Life from Model Lake : 1.614E+006 hours (6.727E+004 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 0.00959 6.1 1000 Water 3.71 4.32e+003 1000 Soil 87.4 8.64e+003 1000 Sediment 8.88 3.89e+004 0 Persistence Time: 7.79e+003 hr
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