Try beta.chemspider
- 2 of 3 defined stereocentres
(2S)-2-[(N-Acetyl-L-phenylalanyl)amino]-6-hydrazinoheptanedioic acid
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCC(C(=O)O)NN)C(=O)O
InChI=1S/C18H26N4O6/c1-11(23)20-15(10-12-6-3-2-4-7-12)16(24)21-13(17(25)26)8-5-9-14(22-19)18(27)28/h2-4,6-7,13-15,22H,5,8-10,19H2,1H3,(H,20,23)(H,21,24)(H,25,26)(H,27,28)/t13-,14?,15-/m0/s1
WFLUBSNMJBDVLO-LWEDLAQUSA-N
CSID:8843687, http://www.chemspider.com/Chemical-Structure.8843687.html (accessed 05:51, Apr 30, 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) = -1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 691.36 (Adapted Stein & Brown method) Melting Pt (deg C): 301.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-016 (Modified Grain method) Subcooled liquid VP: 2.84E-013 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): 1344 log Kow used: -1.07 (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: Hydrazines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.16E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.843E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.07 (KowWin est) Log Kaw used: -22.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3082 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8955 (weeks ) Biowin4 (Primary Survey Model) : 4.3970 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2366 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8060 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): 3.79E-011 Pa (2.84E-013 mm Hg) Log Koa (Koawin est ): 21.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.92E+004 Octanol/air (Koa) model: 6.27E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.1877 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.077 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 8255 Log Koc: 3.917 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: -1.07 (estimated) Volatilization from Water: Henry LC: 8.16E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.425E+021 hours (5.937E+019 days) Half-Life from Model Lake : 1.555E+022 hours (6.477E+020 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 1.38e-010 2.15 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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