3,7-Bis[4-(trifluoromethyl)phenyl]-1,5,3,7-dioxadiazocane
c1cc(ccc1C(F)(F)F)N2COCN(COC2)c3ccc(cc3)C(F)(F)F
InChI=1S/C18H16F6N2O2/c19-17(20,21)13-1-5-15(6-2-13)25-9-27-11-26(12-28-10-25)16-7-3-14(4-8-16)18(22,23)24/h1-8H,9-12H2
UBIWNRIKGVTTKH-UHFFFAOYSA-N
CSID:116972, http://www.chemspider.com/Chemical-Structure.116972.html (accessed 14:28, Mar 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.14 (Adapted Stein & Brown method) Melting Pt (deg C): 153.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.69E-007 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 0.05645 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7067 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.336E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -2.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.154 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.5920 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7484 (recalcitrant) Biowin4 (Primary Survey Model) : 2.1172 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4145 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0716 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): 0.00181 Pa (1.36E-005 mm Hg) Log Koa (Koawin est ): 8.154 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00165 Octanol/air (Koa) model: 3.5E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0564 Mackay model : 0.117 Octanol/air (Koa) model: 0.00279 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 270.8588 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.432 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6447 Log Koc: 3.809 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 = 3.533 (BCF = 3414) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 5.43E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 23.79 hours Half-Life from Model Lake : 428.6 hours (17.86 days) Removal In Wastewater Treatment: Total removal: 88.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.40 percent Total to Air: 0.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0081 0.948 1000 Water 2.48 4.32e+003 1000 Soil 63.4 8.64e+003 1000 Sediment 34.2 3.89e+004 0 Persistence Time: 6.56e+003 hr
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