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{4-[3-(Benzylamino)-4-nitrophenyl]-1-piperazinyl}(4-isopropylphenyl)methanone
CC(C)c1ccc(cc1)C(=O)N2CCN(CC2)c3ccc(c(c3)NCc4ccccc4)[N+](=O)[O-]
InChI=1S/C27H30N4O3/c1-20(2)22-8-10-23(11-9-22)27(32)30-16-14-29(15-17-30)24-12-13-26(31(33)34)25(18-24)28-19-21-6-4-3-5-7-21/h3-13,18,20,28H,14-17,19H2,1-2H3
PXPUKDGWBQGKQR-UHFFFAOYSA-N
CSID:2193662, http://www.chemspider.com/Chemical-Structure.2193662.html (accessed 17:06, May 21, 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) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.36 (Adapted Stein & Brown method) Melting Pt (deg C): 262.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-013 (Modified Grain method) Subcooled liquid VP: 5.03E-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): 0.03658 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0036524 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.64E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.095E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -14.505 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.835 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1781 Biowin2 (Non-Linear Model) : 0.0062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5194 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8232 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8427 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9534 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): 6.71E-009 Pa (5.03E-011 mm Hg) Log Koa (Koawin est ): 19.835 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 447 Octanol/air (Koa) model: 1.68E+007 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 = 256.7491 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.995 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 : 1.33E+006 Log Koc: 6.124 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 = 3.408 (BCF = 2557) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 7.64E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.641E+013 hours (6.838E+011 days) Half-Life from Model Lake : 1.79E+014 hours (7.459E+012 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 3.17e-006 1 1000 Water 2.29 4.32e+003 1000 Soil 75.1 8.64e+003 1000 Sediment 22.6 3.89e+004 0 Persistence Time: 1.05e+004 hr
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