Try beta.chemspider
- 1 of 1 defined stereocentres
4-Nitrophenyl N~2~-[(benzyloxy)carbonyl]-L-lysinate
c1ccc(cc1)COC(=O)N[C@@H](CCCCN)C(=O)Oc2ccc(cc2)[N+](=O)[O-]
InChI=1S/C20H23N3O6/c21-13-5-4-8-18(22-20(25)28-14-15-6-2-1-3-7-15)19(24)29-17-11-9-16(10-12-17)23(26)27/h1-3,6-7,9-12,18H,4-5,8,13-14,21H2,(H,22,25)/t18-/m0/s1
VMKGUOYDQYWEJP-SFHVURJKSA-N
CSID:96754, http://www.chemspider.com/Chemical-Structure.96754.html (accessed 08:19, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.21 (Adapted Stein & Brown method) Melting Pt (deg C): 208.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-010 (Modified Grain method) Subcooled liquid VP: 2.71E-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): 31.07 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.287E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -14.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.248 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7870 Biowin2 (Non-Linear Model) : 0.9426 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2824 (weeks-months) Biowin4 (Primary Survey Model) : 3.6310 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1709 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2612 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): 3.61E-006 Pa (2.71E-008 mm Hg) Log Koa (Koawin est ): 17.248 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.83 Octanol/air (Koa) model: 4.35E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.7507 E-12 cm3/molecule-sec Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.388 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.053E+004 Log Koc: 4.848 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.511E-001 L/mol-sec Kb Half-Life at pH 8: 53.085 days Kb Half-Life at pH 7: 1.453 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.647 (BCF = 44.35) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 1.55E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.568E+012 hours (3.153E+011 days) Half-Life from Model Lake : 8.256E+013 hours (3.44E+012 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 5.42e-008 4.78 1000 Water 12.7 900 1000 Soil 87 1.8e+003 1000 Sediment 0.322 8.1e+003 0 Persistence Time: 1.79e+003 hr
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