Try beta.chemspider
- Double-bond stereo
(2E)-1-[4-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-3-(4-azidophenyl)-2-propen-1-one
COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)/C=C/c4ccc(cc4)N=[N+]=[N-]
InChI=1S/C23H24N8O3/c1-33-19-13-17-18(14-20(19)34-2)26-23(27-22(17)24)31-11-9-30(10-12-31)21(32)8-5-15-3-6-16(7-4-15)28-29-25/h3-8,13-14H,9-12H2,1-2H3,(H2,24,26,27)/b8-5+
KEKOVWRBNKELII-VMPITWQZSA-N
CSID:4943379, http://www.chemspider.com/Chemical-Structure.4943379.html (accessed 15:29, Apr 26, 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) = -3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 817.99 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-020 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 1.876e+004 log Kow used: -3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.9404 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.25E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.636E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.41 (KowWin est) Log Kaw used: -25.528 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.118 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5628 Biowin2 (Non-Linear Model) : 0.3807 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6191 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1452 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2541 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5250 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): 1.4E-014 Pa (1.05E-016 mm Hg) Log Koa (Koawin est ): 22.118 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E+008 Octanol/air (Koa) model: 3.22E+009 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 = 267.9140 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 270.5740 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 28.745 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.462 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 785.828 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 6173 Log Koc: 3.791 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: -3.41 (estimated) Volatilization from Water: Henry LC: 7.25E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.735E+024 hours (7.229E+022 days) Half-Life from Model Lake : 1.893E+025 hours (7.886E+023 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.76e-010 0.924 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight