- Charge
- Double-bond stereo
- 1 of 1 defined stereocentres
[(1E,5S)-5-Amino-5-carboxy-1-penten-1-yl](trihydroxy)borate(1-)
[B-](/C=C/CC[C@@H](C(=O)O)N)(O)(O)O
InChI=1S/C6H13BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h2,4-5,11-13H,1,3,8H2,(H,9,10)/q-1/b4-2+/t5-/m0/s1
CCCYGXMAMSUXAV-FYTLMZHYSA-N
CSID:571290, http://www.chemspider.com/Chemical-Structure.571290.html (accessed 17:53, Mar 28, 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) = -2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.45 (Adapted Stein & Brown method) Melting Pt (deg C): 304.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.91E-014 (Modified Grain method) Subcooled liquid VP: 7.85E-011 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): 3.413e+004 log Kow used: -2.24 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.329E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8836 Biowin2 (Non-Linear Model) : 0.8873 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1684 (weeks ) Biowin4 (Primary Survey Model) : 4.0025 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4219 Biowin6 (MITI Non-Linear Model): 0.2154 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9392 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): 1.05E-008 Pa (7.85E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 287 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.5456 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 105.1456 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.316 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.221 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 70.23 Log Koc: 1.847 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: -2.24 (estimated) Volatilization from Water: Henry LC: 4.33E-019 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.864E+015 hours (7.768E+013 days) Half-Life from Model Lake : 2.034E+016 hours (8.474E+014 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 2.69e-007 2.5 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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