Try beta.chemspider
- Double-bond stereo
N-[5-(Diethylamino)-2-pentanyl]-2-[(E)-2-(5-nitro-2-furyl)vinyl]-4-quinolinecarboxamide
CCN(CC)CCCC(C)NC(=O)c1cc(nc2c1cccc2)/C=C/c3ccc(o3)[N+](=O)[O-]
InChI=1S/C25H30N4O4/c1-4-28(5-2)16-8-9-18(3)26-25(30)22-17-19(27-23-11-7-6-10-21(22)23)12-13-20-14-15-24(33-20)29(31)32/h6-7,10-15,17-18H,4-5,8-9,16H2,1-3H3,(H,26,30)/b13-12+
MTHCJDYSIZMKAC-OUKQBFOZSA-N
CSID:4947593, http://www.chemspider.com/Chemical-Structure.4947593.html (accessed 21:57, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.85 (Adapted Stein & Brown method) Melting Pt (deg C): 271.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-014 (Modified Grain method) Subcooled liquid VP: 1.55E-011 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): 0.02402 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4825 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.453E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -17.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.357 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2329 Biowin2 (Non-Linear Model) : 0.0044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7249 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0068 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5065 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1104 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): 2.07E-009 Pa (1.55E-011 mm Hg) Log Koa (Koawin est ): 22.357 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E+003 Octanol/air (Koa) model: 5.58E+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 = 180.5867 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 188.1867 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.711 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.682 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 5.649E+006 Log Koc: 6.752 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 = 3.267 (BCF = 1847) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 1.52E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.176E+015 hours (3.407E+014 days) Half-Life from Model Lake : 8.919E+016 hours (3.716E+015 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 2.29e-008 0.861 1000 Water 2.64 4.32e+003 1000 Soil 79.6 8.64e+003 1000 Sediment 17.8 3.89e+004 0 Persistence Time: 9.89e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight