- Double-bond stereo
Methyl (3E)-2,5-diamino-2-(fluoromethyl)-3-pentenoate
COC(=O)C(CF)(/C=C/CN)N
InChI=1S/C7H13FN2O2/c1-12-6(11)7(10,5-8)3-2-4-9/h2-3H,4-5,9-10H2,1H3/b3-2+
KIQXCFBLXGRXPY-NSCUHMNNSA-N
CSID:4943130, http://www.chemspider.com/Chemical-Structure.4943130.html (accessed 09:20, Apr 19, 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) = -0.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 242.58 (Adapted Stein & Brown method) Melting Pt (deg C): 52.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0216 (Modified Grain method) Subcooled liquid VP: 0.0389 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): 1e+006 log Kow used: -0.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.008E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.99 (KowWin est) Log Kaw used: -8.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9616 Biowin2 (Non-Linear Model) : 0.9938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7868 (weeks ) Biowin4 (Primary Survey Model) : 3.7556 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7949 Biowin6 (MITI Non-Linear Model): 0.0343 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8536 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.19 Pa (0.0389 mm Hg) Log Koa (Koawin est ): 7.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.78E-007 Octanol/air (Koa) model: 3.05E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.09E-005 Mackay model : 4.63E-005 Octanol/air (Koa) model: 0.000244 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.4118 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 94.0118 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.485 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.365 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 3.36E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 111 Log Koc: 2.045 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.186E-003 L/mol-sec Kb Half-Life at pH 8: 3.551 years Kb Half-Life at pH 7: 35.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.99 (estimated) Volatilization from Water: Henry LC: 2.01E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.866E+006 hours (1.611E+005 days) Half-Life from Model Lake : 4.218E+007 hours (1.757E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.00468 2.8 1000 Water 39.1 360 1000 Soil 60.9 720 1000 Sediment 0.0715 3.24e+003 0 Persistence Time: 575 hr
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