Try beta.chemspider
- 2 of 2 defined stereocentres
N-[(2,4-Dioxo-1,4-dihydro-3(2H)-quinazolinyl)acetyl]-L-leucyl-L-leucine
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)Cn1c(=O)c2ccccc2[nH]c1=O
InChI=1S/C22H30N4O6/c1-12(2)9-16(19(28)24-17(21(30)31)10-13(3)4)23-18(27)11-26-20(29)14-7-5-6-8-15(14)25-22(26)32/h5-8,12-13,16-17H,9-11H2,1-4H3,(H,23,27)(H,24,28)(H,25,32)(H,30,31)/t16-,17-/m0/s1
XUZXPOWLUXOUAD-IRXDYDNUSA-N
CSID:17471014, http://www.chemspider.com/Chemical-Structure.17471014.html (accessed 23:01, May 14, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 789.61 (Adapted Stein & Brown method) Melting Pt (deg C): 347.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-019 (Modified Grain method) Subcooled liquid VP: 6.28E-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): 8.601 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1883.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.44E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.880E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -21.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0280 Biowin2 (Non-Linear Model) : 0.9367 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4686 (weeks-months) Biowin4 (Primary Survey Model) : 4.0000 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2017 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3983 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): 8.37E-014 Pa (6.28E-016 mm Hg) Log Koa (Koawin est ): 24.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.58E+007 Octanol/air (Koa) model: 3.61E+011 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 = 80.2887 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.599 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 88.68 Log Koc: 1.948 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: 2.65 (estimated) Volatilization from Water: Henry LC: 7.44E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.663E+020 hours (6.929E+018 days) Half-Life from Model Lake : 1.814E+021 hours (7.558E+019 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 2.65e-007 3.2 1000 Water 14.8 900 1000 Soil 85.1 1.8e+003 1000 Sediment 0.161 8.1e+003 0 Persistence Time: 1.7e+003 hr
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