Try beta.chemspider
4-(3,4-Dichlorophenyl)-1-(4-methylphenyl)-N-propyl-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carboxamide
CCCNC(=O)c1c(c2c3n1cc(n3CCCC2)c4ccc(c(c4)Cl)Cl)c5ccc(cc5)C
InChI=1S/C27H27Cl2N3O/c1-3-13-30-26(33)25-24(18-9-7-17(2)8-10-18)20-6-4-5-14-31-23(16-32(25)27(20)31)19-11-12-21(28)22(29)15-19/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,30,33)
QFCLGIVJGNWYAB-UHFFFAOYSA-N
CSID:3112023, http://www.chemspider.com/Chemical-Structure.3112023.html (accessed 19:01, Jul 6, 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) = 9.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 713.39 (Adapted Stein & Brown method) Melting Pt (deg C): 312.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.34E-017 (Modified Grain method) Subcooled liquid VP: 7.3E-014 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): 4.48e-007 log Kow used: 9.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9607e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.111E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.63 (KowWin est) Log Kaw used: -12.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.538 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4740 Biowin2 (Non-Linear Model) : 0.0183 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5226 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8937 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3653 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1810 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): 9.73E-012 Pa (7.3E-014 mm Hg) Log Koa (Koawin est ): 22.538 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08E+005 Octanol/air (Koa) model: 8.47E+009 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 = 22.3789 E-12 cm3/molecule-sec Half-Life = 0.478 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.735 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 : 6.863E+006 Log Koc: 6.836 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 = 1.205 (BCF = 16.04) log Kow used: 9.63 (estimated) Volatilization from Water: Henry LC: 3.02E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.245E+011 hours (1.769E+010 days) Half-Life from Model Lake : 4.631E+012 hours (1.93E+011 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0208 11.5 1000 Water 0.663 4.32e+003 1000 Soil 46.3 8.64e+003 1000 Sediment 53 3.89e+004 0 Persistence Time: 1.26e+004 hr
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