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4-(4-Isopropoxybenzyl)-N-(2-methoxy-4-nitrophenyl)-1-piperazinecarboxamide
CC(C)Oc1ccc(cc1)CN2CCN(CC2)C(=O)Nc3ccc(cc3OC)[N+](=O)[O-]
InChI=1S/C22H28N4O5/c1-16(2)31-19-7-4-17(5-8-19)15-24-10-12-25(13-11-24)22(27)23-20-9-6-18(26(28)29)14-21(20)30-3/h4-9,14,16H,10-13,15H2,1-3H3,(H,23,27)
DREOEGCRGRJPQD-UHFFFAOYSA-N
CSID:12919573, http://www.chemspider.com/Chemical-Structure.12919573.html (accessed 23:28, May 13, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.66 (Adapted Stein & Brown method) Melting Pt (deg C): 247.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-012 (Modified Grain method) Subcooled liquid VP: 3.17E-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): 0.5904 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.31984 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.53E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.146E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -16.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.786 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2971 Biowin2 (Non-Linear Model) : 0.0352 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7116 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9874 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4133 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6568 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): 4.23E-008 Pa (3.17E-010 mm Hg) Log Koa (Koawin est ): 20.786 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 71 Octanol/air (Koa) model: 1.5E+008 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 = 150.2831 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.854 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 : 1.912E+004 Log Koc: 4.282 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 = 2.489 (BCF = 308.6) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 5.53E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.192E+015 hours (9.132E+013 days) Half-Life from Model Lake : 2.391E+016 hours (9.962E+014 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 4.29e-009 1.71 1000 Water 3.92 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 2.42 3.89e+004 0 Persistence Time: 8.23e+003 hr
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