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- 4 of 4 defined stereocentres
Cyclo[glycyl-N~5~-(diaminomethylene)-L-ornithyl-L-prolyl-L-valyl-L-seryl]
O=C1N2[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H]1CCC/N=C(\N)N)CO)C(C)C)CCC2
InChI=1S/C21H36N8O6/c1-11(2)16-19(34)27-13(10-30)17(32)25-9-15(31)26-12(5-3-7-24-21(22)23)20(35)29-8-4-6-14(29)18(33)28-16/h11-14,16,30H,3-10H2,1-2H3,(H,25,32)(H,26,31)(H,27,34)(H,28,33)(H4,22,23,24)/t12-,13-,14-,16-/m0/s1
OWRHICZWHVCCRP-YXWQFLTLSA-N
CSID:8382479, http://www.chemspider.com/Chemical-Structure.8382479.html (accessed 18:48, Apr 25, 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) = -3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 955.93 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.81E-029 (Modified Grain method) Subcooled liquid VP: 2.98E-025 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): 5.796e+004 log Kow used: -3.74 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-037 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.550E-034 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.74 (KowWin est) Log Kaw used: -35.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 31.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7206 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9907 (months ) Biowin4 (Primary Survey Model) : 4.2879 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3056 Biowin6 (MITI Non-Linear Model): 0.0135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4138 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): 3.97E-023 Pa (2.98E-025 mm Hg) Log Koa (Koawin est ): 31.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.55E+016 Octanol/air (Koa) model: 6.82E+018 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 = 143.1990 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.896 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 : 1.926E+005 Log Koc: 5.285 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: -3.74 (estimated) Volatilization from Water: Henry LC: 1.6E-037 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.154E+033 hours (3.398E+032 days) Half-Life from Model Lake : 8.896E+034 hours (3.706E+033 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 1.77e-011 1.79 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
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