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- 2 of 2 defined stereocentres
L-Arginyl-L-arginine
C(C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)N)CNC(=N)N
InChI=1S/C12H26N8O3/c13-7(3-1-5-18-11(14)15)9(21)20-8(10(22)23)4-2-6-19-12(16)17/h7-8H,1-6,13H2,(H,20,21)(H,22,23)(H4,14,15,18)(H4,16,17,19)/t7-,8-/m0/s1
OMLWNBVRVJYMBQ-YUMQZZPRSA-N
CSID:133932, http://www.chemspider.com/Chemical-Structure.133932.html (accessed 15:27, 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) = -3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.30 (Adapted Stein & Brown method) Melting Pt (deg C): 322.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-014 (Modified Grain method) Subcooled liquid VP: 4.22E-011 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): 1.848e+005 log Kow used: -3.12 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-032 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.305E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.12 (KowWin est) Log Kaw used: -30.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.970 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0269 Biowin2 (Non-Linear Model) : 0.9406 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8039 (weeks ) Biowin4 (Primary Survey Model) : 4.0053 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2655 Biowin6 (MITI Non-Linear Model): 0.0522 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4565 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): 5.63E-009 Pa (4.22E-011 mm Hg) Log Koa (Koawin est ): 26.970 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 533 Octanol/air (Koa) model: 2.29E+014 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 = 146.0185 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.879 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 : 1056 Log Koc: 3.024 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: -3.12 (estimated) Volatilization from Water: Henry LC: 1.99E-032 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.348E+028 hours (2.228E+027 days) Half-Life from Model Lake : 5.834E+029 hours (2.431E+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 2.61e-020 1.76 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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