- Double-bond stereo
(2E)-2-(3,4-Dimethoxyphenyl)-3-fluoro-2-propen-1-amine
COc1ccc(cc1OC)/C(=C\F)/CN
InChI=1S/C11H14FNO2/c1-14-10-4-3-8(5-11(10)15-2)9(6-12)7-13/h3-6H,7,13H2,1-2H3/b9-6-
HLNSVKSSCLHOSW-TWGQIWQCSA-N
CSID:4942864, http://www.chemspider.com/Chemical-Structure.4942864.html (accessed 20:20, Dec 3, 2023)
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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 294.37 (Adapted Stein & Brown method) Melting Pt (deg C): 72.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000934 (Modified Grain method) Subcooled liquid VP: 0.00263 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): 1.902e+004 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2205 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.98E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.365E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -6.914 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0646 Biowin2 (Non-Linear Model) : 0.9964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6406 (weeks-months) Biowin4 (Primary Survey Model) : 3.7405 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6059 Biowin6 (MITI Non-Linear Model): 0.0128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8764 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): 0.351 Pa (0.00263 mm Hg) Log Koa (Koawin est ): 8.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.56E-006 Octanol/air (Koa) model: 6.98E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000309 Mackay model : 0.000684 Octanol/air (Koa) model: 0.00555 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.0824 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.913 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.460000 E-17 cm3/molecule-sec Half-Life = 0.210 Days (at 7E11 mol/cm3) Half-Life = 5.037 Hrs Fraction sorbed to airborne particulates (phi): 0.000496 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1186 Log Koc: 3.074 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 = 0.483 (BCF = 3.039) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 2.98E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.856E+005 hours (1.19E+004 days) Half-Life from Model Lake : 3.115E+006 hours (1.298E+005 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.0274 2.17 1000 Water 33.6 900 1000 Soil 66.3 1.8e+003 1000 Sediment 0.0868 8.1e+003 0 Persistence Time: 1.06e+003 hr
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