Try beta.chemspider
- 1 of 1 defined stereocentres
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-seryl-N-(4-carbamimidoylbenzyl)glycinamide
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)NCC(=O)NCC1=CC=C(C=C1)C(=N)N
InChI=1S/C18H27N5O5/c1-18(2,3)28-17(27)23-13(10-24)16(26)22-9-14(25)21-8-11-4-6-12(7-5-11)15(19)20/h4-7,13,24H,8-10H2,1-3H3,(H3,19,20)(H,21,25)(H,22,26)(H,23,27)/t13-/m0/s1
JXACIHBLOJXPAF-ZDUSSCGKSA-N
CSID:8469445, http://www.chemspider.com/Chemical-Structure.8469445.html (accessed 19:54, May 12, 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) = -0.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.57 (Adapted Stein & Brown method) Melting Pt (deg C): 285.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-018 (Modified Grain method) Subcooled liquid VP: 2.35E-015 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): 559.9 log Kow used: -0.62 (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: Esters Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.792E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.62 (KowWin est) Log Kaw used: -23.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.490 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0349 Biowin2 (Non-Linear Model) : 0.9611 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1224 (months ) Biowin4 (Primary Survey Model) : 3.8606 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0067 Biowin6 (MITI Non-Linear Model): 0.0169 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2428 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): 3.13E-013 Pa (2.35E-015 mm Hg) Log Koa (Koawin est ): 22.490 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.57E+006 Octanol/air (Koa) model: 7.59E+009 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 = 74.0272 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.734 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 757.3 Log Koc: 2.879 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.62 (estimated) Volatilization from Water: Henry LC: 1.9E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.112E+021 hours (2.547E+020 days) Half-Life from Model Lake : 6.668E+022 hours (2.778E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.74e-009 3.47 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight