Try beta.chemspider
- 1 of 1 defined stereocentres
N~2~-Benzoyl-N~5~-(diaminomethylene)-L-ornithine
c1ccc(cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1
RSYYQCDERUOEFI-JTQLQIEISA-N
CSID:87887, http://www.chemspider.com/Chemical-Structure.87887.html (accessed 06:09, Jul 15, 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) = -0.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.96 (Adapted Stein & Brown method) Melting Pt (deg C): 213.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-010 (Modified Grain method) Subcooled liquid VP: 2.31E-008 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): 896.6 log Kow used: -0.06 (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 : 1.18E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.190E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.06 (KowWin est) Log Kaw used: -19.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.257 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0260 Biowin2 (Non-Linear Model) : 0.9851 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9165 (weeks ) Biowin4 (Primary Survey Model) : 4.0421 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3306 Biowin6 (MITI Non-Linear Model): 0.1546 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1081 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): 3.08E-006 Pa (2.31E-008 mm Hg) Log Koa (Koawin est ): 19.257 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.974 Octanol/air (Koa) model: 4.44E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.1099 E-12 cm3/molecule-sec Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.100 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 225.2 Log Koc: 2.352 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: -0.06 (estimated) Volatilization from Water: Henry LC: 1.18E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.277E+017 hours (3.449E+016 days) Half-Life from Model Lake : 9.03E+018 hours (3.762E+017 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 1.52e-012 4.2 1000 Water 38.5 360 1000 Soil 61.4 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 582 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight