Try beta.chemspider
2-{3-[4-(3,4-Dichlorobenzyl)-1,4-diazepan-1-yl]-2,2-dimethyl-3-oxopropyl}-4,6-dimethylbenzoic acid
CC(C)(CC1C=C(C)C=C(C)C=1C(O)=O)C(=O)N1CCCN(CC2C=CC(Cl)=C(Cl)C=2)CC1
InChI=1S/C26H32Cl2N2O3/c1-17-12-18(2)23(24(31)32)20(13-17)15-26(3,4)25(33)30-9-5-8-29(10-11-30)16-19-6-7-21(27)22(28)14-19/h6-7,12-14H,5,8-11,15-16H2,1-4H3,(H,31,32)
DFULJYBGZFGIPM-UHFFFAOYSA-N
CSID:5168042, http://www.chemspider.com/Chemical-Structure.5168042.html (accessed 06:53, May 9, 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.53 (Adapted Stein & Brown method) Melting Pt (deg C): 262.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-013 (Modified Grain method) Subcooled liquid VP: 4.69E-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): 0.01527 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20632 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.26E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.955E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.53 (KowWin est) Log Kaw used: -15.759 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.289 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3106 Biowin2 (Non-Linear Model) : 0.0060 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0421 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3741 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1392 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7889 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): 6.25E-009 Pa (4.69E-011 mm Hg) Log Koa (Koawin est ): 21.289 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 480 Octanol/air (Koa) model: 4.78E+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 = 140.6046 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.913 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 : 4.653E+005 Log Koc: 5.668 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 = 0.750 (BCF = 5.623) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 4.26E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.047E+014 hours (1.27E+013 days) Half-Life from Model Lake : 3.324E+015 hours (1.385E+014 days) Removal In Wastewater Treatment: Total removal: 88.65 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.90 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 1.77e-007 1.83 1000 Water 1.91 4.32e+003 1000 Soil 70.2 8.64e+003 1000 Sediment 27.9 3.89e+004 0 Persistence Time: 1.12e+004 hr
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