Try beta.chemspider
- 2 of 2 defined stereocentres
1-[(2S)-6-Amino-2-{[hydroxy(4-phenylbutyl)phosphoryl]oxy}hexanoyl]-L-proline
c1ccc(cc1)CCCCP(=O)(O)O[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
InChI=1S/C21H33N2O6P/c22-14-6-4-13-19(20(24)23-15-8-12-18(23)21(25)26)29-30(27,28)16-7-5-11-17-9-2-1-3-10-17/h1-3,9-10,18-19H,4-8,11-16,22H2,(H,25,26)(H,27,28)/t18-,19-/m0/s1
IFYLTXNCFVRALQ-OALUTQOASA-N
CSID:164789, http://www.chemspider.com/Chemical-Structure.164789.html (accessed 16:40, May 4, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 304.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.75E-013 (Modified Grain method) Subcooled liquid VP: 7.58E-010 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): 26.89 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28505 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.239E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -20.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.349 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1573 Biowin2 (Non-Linear Model) : 0.9727 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5078 (weeks-months) Biowin4 (Primary Survey Model) : 3.7829 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0950 Biowin6 (MITI Non-Linear Model): 0.0111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0530 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): 1.01E-007 Pa (7.58E-010 mm Hg) Log Koa (Koawin est ): 22.349 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.7 Octanol/air (Koa) model: 5.48E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.8264 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.158 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 271.4 Log Koc: 2.434 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: 2.11 (estimated) Volatilization from Water: Henry LC: 1.41E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.715E+018 hours (3.631E+017 days) Half-Life from Model Lake : 9.507E+019 hours (3.961E+018 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 3.55e-012 2.32 1000 Water 21.1 900 1000 Soil 78.8 1.8e+003 1000 Sediment 0.0935 8.1e+003 0 Persistence Time: 1.48e+003 hr
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