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- Double-bond stereo
(1E)-2,2-Dimethyl-N-[(pentafluorobenzyl)oxy]-1-propanimine
Fc1c(c(F)c(F)c(F)c1F)CO\N=C\C(C)(C)C
InChI=1S/C12H12F5NO/c1-12(2,3)5-18-19-4-6-7(13)9(15)11(17)10(16)8(6)14/h5H,4H2,1-3H3/b18-5+
IASKXQHAWNRWMA-BLLMUTORSA-N
CSID:7877642, http://www.chemspider.com/Chemical-Structure.7877642.html (accessed 09:06, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 235.76 (Adapted Stein & Brown method) Melting Pt (deg C): 37.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0421 (Modified Grain method) Subcooled liquid VP: 0.0551 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): 6.155 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7721 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.69E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.531E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -1.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.493 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -3.6202 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.3309 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3559 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0751 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0900 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): 7.35 Pa (0.0551 mm Hg) Log Koa (Koawin est ): 5.493 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.08E-007 Octanol/air (Koa) model: 7.64E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.47E-005 Mackay model : 3.27E-005 Octanol/air (Koa) model: 6.11E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.5881 E-12 cm3/molecule-sec Half-Life = 2.981 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 35.772 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.37E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.667E+005 Log Koc: 5.222 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 = 2.373 (BCF = 236.2) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 0.000769 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.988 hours Half-Life from Model Lake : 173.2 hours (7.217 days) Removal In Wastewater Treatment: Total removal: 44.55 percent Total biodegradation: 0.26 percent Total sludge adsorption: 26.57 percent Total to Air: 17.72 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.05 71.5 1000 Water 3.67 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 1.53 3.89e+004 0 Persistence Time: 3.07e+003 hr
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