Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(2R,4S)-4-Amino-1-[(2Z)-3-carboxy-2-propenoyl]-2,4-pyrrolidinedicarboxylic acid
O=C(/C=C\C(=O)O)N1[C@@H](C(=O)O)C[C@](C(=O)O)(N)C1
InChI=1S/C10H12N2O7/c11-10(9(18)19)3-5(8(16)17)12(4-10)6(13)1-2-7(14)15/h1-2,5H,3-4,11H2,(H,14,15)(H,16,17)(H,18,19)/b2-1-/t5-,10+/m1/s1
ZALHFQNLXQORTH-QQXYAPSVSA-N
CSID:9711138, http://www.chemspider.com/Chemical-Structure.9711138.html (accessed 19:11, May 26, 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) = -4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.04 (Adapted Stein & Brown method) Melting Pt (deg C): 313.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.26E-013 (Modified Grain method) Subcooled liquid VP: 1.64E-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): 4.228e+004 log Kow used: -4.40 (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 Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.845E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.40 (KowWin est) Log Kaw used: -23.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.619 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0161 Biowin2 (Non-Linear Model) : 0.9589 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4495 (days-weeks ) Biowin4 (Primary Survey Model) : 4.7070 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7376 Biowin6 (MITI Non-Linear Model): 0.3709 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3240 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): 2.19E-007 Pa (1.64E-009 mm Hg) Log Koa (Koawin est ): 18.619 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.7 Octanol/air (Koa) model: 1.02E+006 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 = 53.0839 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 54.0149 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.418 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.376 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (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: -4.40 (estimated) Volatilization from Water: Henry LC: 2.34E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.128E+021 hours (1.72E+020 days) Half-Life from Model Lake : 4.503E+022 hours (1.876E+021 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 1.11e-014 4.76 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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