N-Cyclopropyl-N-[4-(difluoromethoxy)-3-methoxybenzyl]-9H-xanthene-9-carboxamide
COc1cc(ccc1OC(F)F)CN(C2CC2)C(=O)C3c4ccccc4Oc5c3cccc5
InChI=1S/C26H23F2NO4/c1-31-23-14-16(10-13-22(23)33-26(27)28)15-29(17-11-12-17)25(30)24-18-6-2-4-8-20(18)32-21-9-5-3-7-19(21)24/h2-10,13-14,17,24,26H,11-12,15H2,1H3
UKMWVIOFNVTGKT-UHFFFAOYSA-N
CSID:10995336, http://www.chemspider.com/Chemical-Structure.10995336.html (accessed 05:17, Apr 20, 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) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.34 (Adapted Stein & Brown method) Melting Pt (deg C): 231.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-011 (Modified Grain method) Subcooled liquid VP: 2.58E-009 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): 0.001672 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00069849 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.507E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: -11.907 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.567 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1932 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8981 (months ) Biowin4 (Primary Survey Model) : 3.5646 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1427 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7822 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): 3.44E-007 Pa (2.58E-009 mm Hg) Log Koa (Koawin est ): 17.567 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.72 Octanol/air (Koa) model: 9.06E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.5789 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.988 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.293E+006 Log Koc: 6.112 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 = 3.655 (BCF = 4523) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 3.03E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.106E+010 hours (1.711E+009 days) Half-Life from Model Lake : 4.479E+011 hours (1.866E+010 days) Removal In Wastewater Treatment: Total removal: 89.99 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.24 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 4.74e-005 3.97 1000 Water 3.43 1.44e+003 1000 Soil 57.1 2.88e+003 1000 Sediment 39.4 1.3e+004 0 Persistence Time: 4.6e+003 hr
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