Try beta.chemspider
- 1 of 1 defined stereocentres
O-(Dimethylcarbamoyl)-N-{4-[(2-furylmethyl)amino]-6-[(2-methoxyethyl)amino]-1,3,5-triazin-2-yl}-L-tyrosine
O=C(Oc1ccc(cc1)C[C@@H](C(=O)O)Nc2nc(nc(n2)NCCOC)NCc3occc3)N(C)C
InChI=1S/C23H29N7O6/c1-30(2)23(33)36-16-8-6-15(7-9-16)13-18(19(31)32)26-22-28-20(24-10-12-34-3)27-21(29-22)25-14-17-5-4-11-35-17/h4-9,11,18H,10,12-14H2,1-3H3,(H,31,32)(H3,24,25,26,27,28,29)/t18-/m0/s1
REMSJKRRKGVSST-SFHVURJKSA-N
CSID:8382624, http://www.chemspider.com/Chemical-Structure.8382624.html (accessed 00:53, May 21, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.42 (Adapted Stein & Brown method) Melting Pt (deg C): 280.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.09E-015 (Modified Grain method) Subcooled liquid VP: 4.73E-012 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): 8.316 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.51202 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Triazines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.22E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.604E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -22.671 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.401 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3224 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6789 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2453 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9955 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2958 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): 6.31E-010 Pa (4.73E-012 mm Hg) Log Koa (Koawin est ): 25.401 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.76E+003 Octanol/air (Koa) model: 6.18E+012 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 = 174.8326 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.734 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 : 470.1 Log Koc: 2.672 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.061E-005 L/mol-sec Kb Half-Life at pH 8: 717.616 years Kb Half-Life at pH 7: 7176.159 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 5.22E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.507E+021 hours (1.045E+020 days) Half-Life from Model Lake : 2.735E+022 hours (1.139E+021 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 4.81e-013 1.47 1000 Water 9.16 4.32e+003 1000 Soil 90.7 8.64e+003 1000 Sediment 0.135 3.89e+004 0 Persistence Time: 5.58e+003 hr
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