- 2 of 2 defined stereocentres
(2S,4R)-4-Amino-1-(3-carboxypropanoyl)-2,4-pyrrolidinedicarboxylic acid
O=C(N1[C@H](C(=O)O)C[C@@](C(=O)O)(N)C1)CCC(=O)O
InChI=1S/C10H14N2O7/c11-10(9(18)19)3-5(8(16)17)12(4-10)6(13)1-2-7(14)15/h5H,1-4,11H2,(H,14,15)(H,16,17)(H,18,19)/t5-,10+/m0/s1
SSPVZXGFFNWMEE-XUOSJQGZSA-N
CSID:9747388, http://www.chemspider.com/Chemical-Structure.9747388.html (accessed 06:58, Dec 11, 2023)
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) = -5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.46 (Adapted Stein & Brown method) Melting Pt (deg C): 313.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-012 (Modified Grain method) Subcooled liquid VP: 2.02E-009 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): 2.019e+005 log Kow used: -5.21 (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 : 9.37E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.073E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.21 (KowWin est) Log Kaw used: -22.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0151 Biowin2 (Non-Linear Model) : 0.9578 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4451 (days-weeks ) Biowin4 (Primary Survey Model) : 4.7041 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8181 Biowin6 (MITI Non-Linear Model): 0.5537 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5230 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): 2.69E-007 Pa (2.02E-009 mm Hg) Log Koa (Koawin est ): 17.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.1 Octanol/air (Koa) model: 3.95E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.7685 E-12 cm3/molecule-sec Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.579 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 198.9 Log Koc: 2.299 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: -5.21 (estimated) Volatilization from Water: Henry LC: 9.37E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.035E+021 hours (4.311E+019 days) Half-Life from Model Lake : 1.129E+022 hours (4.703E+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 3.6e-014 5.16 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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