Try beta.chemspider
(3-Methylene-1,2-cyclopropanediyl)bis[(4-benzyl-1-piperazinyl)methanone]
C=C1C(C1C(=O)N2CCN(CC2)Cc3ccccc3)C(=O)N4CCN(CC4)Cc5ccccc5
InChI=1S/C28H34N4O2/c1-22-25(27(33)31-16-12-29(13-17-31)20-23-8-4-2-5-9-23)26(22)28(34)32-18-14-30(15-19-32)21-24-10-6-3-7-11-24/h2-11,25-26H,1,12-21H2
JDZWDNVRRQJKBZ-UHFFFAOYSA-N
CSID:2679883, http://www.chemspider.com/Chemical-Structure.2679883.html (accessed 13:21, May 19, 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) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.54 (Adapted Stein & Brown method) Melting Pt (deg C): 261.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-013 (Modified Grain method) Subcooled liquid VP: 5.29E-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): 30.35 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1670.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.684E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -17.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7952 Biowin2 (Non-Linear Model) : 0.7372 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6117 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0307 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4028 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.0102 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): 7.05E-009 Pa (5.29E-011 mm Hg) Log Koa (Koawin est ): 19.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 425 Octanol/air (Koa) model: 1.6E+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 = 302.2663 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.478 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 3.837E+006 Log Koc: 6.584 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 = 0.776 (BCF = 5.965) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 3.12E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.019E+016 hours (1.674E+015 days) Half-Life from Model Lake : 4.384E+017 hours (1.827E+016 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 4.59e-009 0.819 1000 Water 25.6 4.32e+003 1000 Soil 74.3 8.64e+003 1000 Sediment 0.0946 3.89e+004 0 Persistence Time: 2.8e+003 hr
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