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(3,5-Dimethoxyphenyl){4-[4-nitro-3-(1-piperidinyl)phenyl]-1-piperazinyl}methanone
COc1cc(cc(c1)OC)C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCCC4)[N+](=O)[O-]
InChI=1S/C24H30N4O5/c1-32-20-14-18(15-21(17-20)33-2)24(29)27-12-10-25(11-13-27)19-6-7-22(28(30)31)23(16-19)26-8-4-3-5-9-26/h6-7,14-17H,3-5,8-13H2,1-2H3
YNJILIOOBLQVIW-UHFFFAOYSA-N
CSID:2246166, http://www.chemspider.com/Chemical-Structure.2246166.html (accessed 05:32, Jun 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.51 (Adapted Stein & Brown method) Melting Pt (deg C): 253.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.7E-013 (Modified Grain method) Subcooled liquid VP: 1.47E-010 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): 0.2344 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24057 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.199E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -14.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.792 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2896 Biowin2 (Non-Linear Model) : 0.0387 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3451 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8673 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2526 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5514 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): 1.96E-008 Pa (1.47E-010 mm Hg) Log Koa (Koawin est ): 18.792 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 153 Octanol/air (Koa) model: 1.52E+006 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 = 273.0548 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.204 Min 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 : 3.075E+004 Log Koc: 4.488 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 = 2.352 (BCF = 224.7) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 3.6E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.467E+013 hours (1.445E+012 days) Half-Life from Model Lake : 3.783E+014 hours (1.576E+013 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 6.33e-007 0.94 1000 Water 4.09 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 1.58 3.89e+004 0 Persistence Time: 8.08e+003 hr
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