Try beta.chemspider
N-[(1,3-Dimethyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]glycyltryptophan
CN1C(=O)C(=CNCC(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)O)C(=O)N(C1=O)C
InChI=1S/C20H21N5O6/c1-24-17(27)13(18(28)25(2)20(24)31)9-21-10-16(26)23-15(19(29)30)7-11-8-22-14-6-4-3-5-12(11)14/h3-6,8-9,15,21-22H,7,10H2,1-2H3,(H,23,26)(H,29,30)
WMXROZAIXOGVDV-UHFFFAOYSA-N
CSID:4507980, http://www.chemspider.com/Chemical-Structure.4507980.html (accessed 03:30, Apr 24, 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) = -0.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 850.67 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-021 (Modified Grain method) Subcooled liquid VP: 1.32E-017 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): 9340 log Kow used: -0.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0534e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.547E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.77 (KowWin est) Log Kaw used: -28.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.434 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0354 Biowin2 (Non-Linear Model) : 0.8766 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5146 (weeks-months) Biowin4 (Primary Survey Model) : 3.7968 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2272 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3392 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): 1.76E-015 Pa (1.32E-017 mm Hg) Log Koa (Koawin est ): 27.434 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E+009 Octanol/air (Koa) model: 6.67E+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 = 293.5234 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.237 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 3338 Log Koc: 3.523 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: -0.77 (estimated) Volatilization from Water: Henry LC: 1.53E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.911E+026 hours (3.296E+025 days) Half-Life from Model Lake : 8.631E+027 hours (3.596E+026 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 4.6e-012 0.87 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight