Try beta.chemspider
4-(4-Hydroxy-3-methoxy-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-N-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)c3cc(c(c(c3)OC)O)[N+](=O)[O-])C(=O)Nc4ccccc4
InChI=1S/C26H27N3O6/c1-14-21(25(32)28-16-8-6-5-7-9-16)22(23-17(27-14)12-26(2,3)13-19(23)30)15-10-18(29(33)34)24(31)20(11-15)35-4/h5-11,22,27,31H,12-13H2,1-4H3,(H,28,32)
IDXCAPLAYWCKBN-UHFFFAOYSA-N
CSID:2222195, http://www.chemspider.com/Chemical-Structure.2222195.html (accessed 20:59, Jul 1, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 696.10 (Adapted Stein & Brown method) Melting Pt (deg C): 304.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.65E-018 (Modified Grain method) Subcooled liquid VP: 1.02E-014 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): 0.3282 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2791 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.465E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8325 Biowin2 (Non-Linear Model) : 0.7063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6554 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1766 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2025 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3255 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): 1.36E-012 Pa (1.02E-014 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E+006 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 196.6174 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.653 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs 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 : 1.116E+005 Log Koc: 5.048 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 = 2.440 (BCF = 275.4) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 1.46E-017 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 8.736E+013 hours (3.64E+012 days) Half-Life from Model Lake : 9.53E+014 hours (3.971E+013 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 0.00302 0.767 1000 Water 4.9 4.32e+003 1000 Soil 92.5 8.64e+003 1000 Sediment 2.59 3.89e+004 0 Persistence Time: 6.27e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight