Try beta.chemspider
- 2 of 3 defined stereocentres
D-Phenylalanyl-N-(6-carbamimidamido-1-chloro-2-oxo-3-hexanyl)-L-prolinamide
c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NC(CCCNC(=N)N)C(=O)CCl)N
InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/t15-,16?,17+/m1/s1
KWPACVJPAFGBEQ-SKQWJGTPSA-N
CSID:20088006, http://www.chemspider.com/Chemical-Structure.20088006.html (accessed 16:09, 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) = -0.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.40 (Adapted Stein & Brown method) Melting Pt (deg C): 293.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.8E-016 (Modified Grain method) Subcooled liquid VP: 8.57E-013 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): 354.5 log Kow used: -0.81 (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 Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.50E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.473E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.81 (KowWin est) Log Kaw used: -22.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1852 Biowin2 (Non-Linear Model) : 0.9596 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8701 (months ) Biowin4 (Primary Survey Model) : 3.4648 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0708 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4580 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): 1.14E-010 Pa (8.57E-013 mm Hg) Log Koa (Koawin est ): 21.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.63E+004 Octanol/air (Koa) model: 1.24E+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 = 186.2950 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.689 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 : 5.868E+004 Log Koc: 4.768 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: -0.81 (estimated) Volatilization from Water: Henry LC: 7.5E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.658E+021 hours (6.907E+019 days) Half-Life from Model Lake : 1.808E+022 hours (7.535E+020 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 1.97e-011 1.38 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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