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- 3 of 3 defined stereocentres
(3S,4S)-3-(Carboxymethyl)-4-(2-methoxyphenyl)-L-proline
COc1ccccc1[C@H]2CN[C@@H]([C@H]2CC(=O)O)C(=O)O
InChI=1S/C14H17NO5/c1-20-11-5-3-2-4-8(11)10-7-15-13(14(18)19)9(10)6-12(16)17/h2-5,9-10,13,15H,6-7H2,1H3,(H,16,17)(H,18,19)/t9-,10+,13-/m0/s1
RPYRLXFYICBMOZ-CWSCBRNRSA-N
CSID:2299810, http://www.chemspider.com/Chemical-Structure.2299810.html (accessed 19:13, Apr 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) = -1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.27 (Adapted Stein & Brown method) Melting Pt (deg C): 306.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.73E-011 (Modified Grain method) Subcooled liquid VP: 3.83E-008 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): 3004 log Kow used: -1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 220.48 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 : 9.04E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.340E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.57 (KowWin est) Log Kaw used: -14.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1004 Biowin2 (Non-Linear Model) : 0.9861 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2026 (weeks ) Biowin4 (Primary Survey Model) : 4.2678 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5896 Biowin6 (MITI Non-Linear Model): 0.2572 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0072 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): 5.11E-006 Pa (3.83E-008 mm Hg) Log Koa (Koawin est ): 12.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.587 Octanol/air (Koa) model: 1.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.955 Mackay model : 0.979 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.2872 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.133 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1132 Log Koc: 3.054 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: -1.57 (estimated) Volatilization from Water: Henry LC: 9.04E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.082E+013 hours (4.51E+011 days) Half-Life from Model Lake : 1.181E+014 hours (4.92E+012 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 1.19e-007 2.27 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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