Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-2-Amino-4-hexynoic acid
CC#CC[C@@H](C(=O)O)N
InChI=1S/C6H9NO2/c1-2-3-4-5(7)6(8)9/h5H,4,7H2,1H3,(H,8,9)/t5-/m0/s1
VDWGCMRALYSYJV-YFKPBYRVSA-N
CSID:8829592, http://www.chemspider.com/Chemical-Structure.8829592.html (accessed 14:48, Aug 1, 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) = -2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.50 (Adapted Stein & Brown method) Melting Pt (deg C): 295.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-009 (Modified Grain method) Subcooled liquid VP: 2.22E-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): 6.475e+004 log Kow used: -2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50054 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 : 2.18E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.529E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.23 (KowWin est) Log Kaw used: -8.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.820 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9135 Biowin2 (Non-Linear Model) : 0.9506 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3072 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0931 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5475 Biowin6 (MITI Non-Linear Model): 0.5136 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9807 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): 0.000296 Pa (2.22E-006 mm Hg) Log Koa (Koawin est ): 5.820 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0101 Octanol/air (Koa) model: 1.62E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.268 Mackay model : 0.448 Octanol/air (Koa) model: 1.3E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.4486 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.932 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.358 (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: -2.23 (estimated) Volatilization from Water: Henry LC: 2.18E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.028E+006 hours (1.262E+005 days) Half-Life from Model Lake : 3.304E+007 hours (1.377E+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 0.0142 3.86 1000 Water 34.6 208 1000 Soil 65.3 416 1000 Sediment 0.0599 1.87e+003 0 Persistence Time: 383 hr
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