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- Charge
- Double-bond stereo
(2E)-5-Amino-2-methyl-2-pentenoate
C/C(=C\CCN)/C(=O)[O-]
InChI=1S/C6H11NO2/c1-5(6(8)9)3-2-4-7/h3H,2,4,7H2,1H3,(H,8,9)/p-1/b5-3+
UUZBMBGPWXYEQZ-HWKANZROSA-M
CSID:18551039, http://www.chemspider.com/Chemical-Structure.18551039.html (accessed 12:38, May 11, 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) = -1.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.50 (Adapted Stein & Brown method) Melting Pt (deg C): 272.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.42E-009 (Modified Grain method) Subcooled liquid VP: 2.35E-006 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: -1.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6353e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.69E-011 atm-m3/mole Group Method: 2.50E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.512E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.28 (KowWin est) Log Kaw used: -8.402 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9126 Biowin2 (Non-Linear Model) : 0.9492 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3028 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0902 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6478 Biowin6 (MITI Non-Linear Model): 0.6351 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0990 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): 0.000313 Pa (2.35E-006 mm Hg) Log Koa (Koawin est ): 7.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00957 Octanol/air (Koa) model: 3.25E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.257 Mackay model : 0.434 Octanol/air (Koa) model: 0.00026 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.9038 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.009 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.345 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.356 Log Koc: 0.971 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 = 0.500 (BCF = 3.162) log Kow used: -1.28 (estimated) Volatilization from Water: Henry LC: 2.5E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.662E+007 hours (1.109E+006 days) Half-Life from Model Lake : 2.904E+008 hours (1.21E+007 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 0.00151 1.93 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0597 1.87e+003 0 Persistence Time: 386 hr
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