Try beta.chemspider
- 1 of 1 defined stereocentres
N-(4-{[(2,4-Diamino-5-chloro-6-quinazolinyl)methyl]amino}benzoyl)-L-aspartic acid
c1cc(ccc1C(=O)N[C@@H](CC(=O)O)C(=O)O)NCc2ccc3c(c2Cl)c(nc(n3)N)N
InChI=1S/C20H19ClN6O5/c21-16-10(3-6-12-15(16)17(22)27-20(23)26-12)8-24-11-4-1-9(2-5-11)18(30)25-13(19(31)32)7-14(28)29/h1-6,13,24H,7-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t13-/m0/s1
GWIBVUFMBFNYLT-ZDUSSCGKSA-N
CSID:27281, http://www.chemspider.com/Chemical-Structure.27281.html (accessed 21:59, Apr 28, 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) = 0.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 778.49 (Adapted Stein & Brown method) Melting Pt (deg C): 342.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-019 (Modified Grain method) Subcooled liquid VP: 1.26E-015 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): 618.6 log Kow used: 0.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 252.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-meta)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.75E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.987E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.38 (KowWin est) Log Kaw used: -27.499 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.879 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0010 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2487 (months ) Biowin4 (Primary Survey Model) : 3.6718 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6386 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3137 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): 1.68E-013 Pa (1.26E-015 mm Hg) Log Koa (Koawin est ): 27.879 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+007 Octanol/air (Koa) model: 1.86E+015 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 = 204.9548 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.626 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 : 5466 Log Koc: 3.738 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: 0.38 (estimated) Volatilization from Water: Henry LC: 7.75E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.618E+026 hours (6.743E+024 days) Half-Life from Model Lake : 1.765E+027 hours (7.356E+025 days) Removal In Wastewater Treatment: Total removal: 1.86 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 1.87e-013 1.25 1000 Water 47.8 1.44e+003 1000 Soil 52.1 2.88e+003 1000 Sediment 0.0951 1.3e+004 0 Persistence Time: 1.2e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight