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- Double-bond stereo
(2E)-5-Methyl-N-[(pentafluorobenzyl)oxy]-2-hexanimine
Fc1c(c(F)c(F)c(F)c1F)CO\N=C(/C)CCC(C)C
InChI=1S/C14H16F5NO/c1-7(2)4-5-8(3)20-21-6-9-10(15)12(17)14(19)13(18)11(9)16/h7H,4-6H2,1-3H3/b20-8+
PVLCKMHJLOJYFD-DNTJNYDQSA-N
CSID:7877695, http://www.chemspider.com/Chemical-Structure.7877695.html (accessed 01:43, Apr 29, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 272.40 (Adapted Stein & Brown method) Melting Pt (deg C): 51.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00479 (Modified Grain method) Subcooled liquid VP: 0.00834 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): 0.1534 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.086255 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.271E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -1.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.935 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -3.4496 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.4810 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4688 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1274 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4762 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): 1.11 Pa (0.00834 mm Hg) Log Koa (Koawin est ): 6.935 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.7E-006 Octanol/air (Koa) model: 2.11E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.74E-005 Mackay model : 0.000216 Octanol/air (Koa) model: 0.000169 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.4142 E-12 cm3/molecule-sec Half-Life = 1.668 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.011 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000157 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.436E+005 Log Koc: 5.809 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 = 3.672 (BCF = 4700) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 0.00136 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.552 hours Half-Life from Model Lake : 175.3 hours (7.304 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.73 percent Total sludge adsorption: 87.80 percent Total to Air: 2.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.297 40 1000 Water 1.59 4.32e+003 1000 Soil 67.7 8.64e+003 1000 Sediment 30.5 3.89e+004 0 Persistence Time: 6.05e+003 hr
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