Try beta.chemspider
- 3 of 3 defined stereocentres
L-Asparaginyl-N-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-methyl-L-prolinamide
CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)N)N
InChI=1S/C21H29N5O6/c1-12(27)24-16(10-13-5-7-14(28)8-6-13)20(31)25(2)21(32)17-4-3-9-26(17)19(30)15(22)11-18(23)29/h5-8,15-17,28H,3-4,9-11,22H2,1-2H3,(H2,23,29)(H,24,27)/t15-,16-,17-/m0/s1
KTSBIEDXOOPHGM-ULQDDVLXSA-N
CSID:118258, http://www.chemspider.com/Chemical-Structure.118258.html (accessed 14:09, May 21, 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) = -3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 779.54 (Adapted Stein & Brown method) Melting Pt (deg C): 343.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.67E-021 (Modified Grain method) Subcooled liquid VP: 3.64E-017 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): 2.136e+005 log Kow used: -3.36 (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 Imides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.40E-032 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.390E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.36 (KowWin est) Log Kaw used: -29.745 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4893 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0536 (months ) Biowin4 (Primary Survey Model) : 3.8328 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1441 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8985 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): 4.85E-015 Pa (3.64E-017 mm Hg) Log Koa (Koawin est ): 26.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.18E+008 Octanol/air (Koa) model: 5.96E+013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.8701 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.722 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.285E+006 Log Koc: 6.359 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: -3.36 (estimated) Volatilization from Water: Henry LC: 4.4E-032 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.815E+028 hours (1.173E+027 days) Half-Life from Model Lake : 3.071E+029 hours (1.279E+028 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 3.8e-014 1.44 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight