Try beta.chemspider
- 3 of 3 defined stereocentres
N-[(2S)-3-{[(1R)-1-Amino-2-phenylethyl](hydroxy)phosphoryl}-2-benzylpropanoyl]-L-alanine
O=C(O)[C@@H](NC(=O)[C@H](Cc1ccccc1)CP(=O)(O)[C@@H](N)Cc2ccccc2)C
InChI=1S/C21H27N2O5P/c1-15(21(25)26)23-20(24)18(12-16-8-4-2-5-9-16)14-29(27,28)19(22)13-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,22H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,18+,19+/m0/s1
DCCFKHXJJKUJCT-KFKAGJAMSA-N
CSID:8942983, http://www.chemspider.com/Chemical-Structure.8942983.html (accessed 10:10, May 13, 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) = 1.21 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): 218.6 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9373e+005 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 : 2.01E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.448E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -22.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3505 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5036 (weeks-months) Biowin4 (Primary Survey Model) : 3.7510 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3230 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6804 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 ): 23.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.7 Octanol/air (Koa) model: 4.84E+010 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 = 75.8099 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.693 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 : 162.8 Log Koc: 2.212 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: 1.21 (estimated) Volatilization from Water: Henry LC: 2.01E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.958E+020 hours (2.483E+019 days) Half-Life from Model Lake : 6.5E+021 hours (2.708E+020 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 6.79e-014 3.39 1000 Water 37.9 900 1000 Soil 62 1.8e+003 1000 Sediment 0.0845 8.1e+003 0 Persistence Time: 1.1e+003 hr
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