Try beta.chemspider
1-(4-Cinnamyl-1-piperazinyl)-3-(3,6-dichloro-9H-carbazol-9-yl)-2-propanol
c1ccc(cc1)C=CCN2CCN(CC2)CC(Cn3c4ccc(cc4c5c3ccc(c5)Cl)Cl)O
InChI=1S/C28H29Cl2N3O/c29-22-8-10-27-25(17-22)26-18-23(30)9-11-28(26)33(27)20-24(34)19-32-15-13-31(14-16-32)12-4-7-21-5-2-1-3-6-21/h1-11,17-18,24,34H,12-16,19-20H2
UAAIAELDYVRREY-UHFFFAOYSA-N
CSID:2113511, http://www.chemspider.com/Chemical-Structure.2113511.html (accessed 06:46, May 29, 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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.51 (Adapted Stein & Brown method) Melting Pt (deg C): 272.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-017 (Modified Grain method) Subcooled liquid VP: 1.84E-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): 0.00716 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.54849 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.52E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.144E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -16.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.427 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0236 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3656 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3620 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4758 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5319 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): 2.45E-012 Pa (1.84E-014 mm Hg) Log Koa (Koawin est ): 22.427 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E+006 Octanol/air (Koa) model: 6.56E+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 = 272.1165 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 279.7165 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 28.301 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.532 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.466E+007 Log Koc: 7.166 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 = 3.098 (BCF = 1254) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 5.52E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.359E+015 hours (9.827E+013 days) Half-Life from Model Lake : 2.573E+016 hours (1.072E+015 days) Removal In Wastewater Treatment: Total removal: 90.94 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 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 5.63e-005 0.764 1000 Water 1.5 4.32e+003 1000 Soil 64.4 8.64e+003 1000 Sediment 34.1 3.89e+004 0 Persistence Time: 1.21e+004 hr
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