- 1 of 1 defined stereocentres
N~5~-(Diaminomethylene)-N~2~-(diphenylacetyl)-N-(4-hydroxybenzyl)-D-ornithinamide
c1ccc(cc1)C(c2ccccc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCc3ccc(cc3)O
InChI=1S/C27H31N5O3/c28-27(29)30-17-7-12-23(25(34)31-18-19-13-15-22(33)16-14-19)32-26(35)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-24,33H,7,12,17-18H2,(H,31,34)(H,32,35)(H4,28,29,30)/t23-/m1/s1
KUWBXRGRMQZCSS-HSZRJFAPSA-N
CSID:4470561, http://www.chemspider.com/Chemical-Structure.4470561.html (accessed 22:32, Mar 28, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 747.72 (Adapted Stein & Brown method) Melting Pt (deg C): 328.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-019 (Modified Grain method) Subcooled liquid VP: 3.15E-016 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): 27.74 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15175 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.31E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.628E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -24.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.555 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3690 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0698 (months ) Biowin4 (Primary Survey Model) : 3.5563 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2321 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2952 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): 4.2E-014 Pa (3.15E-016 mm Hg) Log Koa (Koawin est ): 26.555 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.14E+007 Octanol/air (Koa) model: 8.81E+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 = 122.6593 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.046 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 : 3.229E+007 Log Koc: 7.509 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 = 1.248 (BCF = 17.71) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 2.31E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.516E+022 hours (2.298E+021 days) Half-Life from Model Lake : 6.017E+023 hours (2.507E+022 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 1.01e-009 2.09 1000 Water 14.3 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 0.13 1.3e+004 0 Persistence Time: 2.39e+003 hr
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