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(4-Benzyl-1-piperidinyl)(4H-thieno[3,2-c]chromen-2-yl)methanone
c1ccc(cc1)CC2CCN(CC2)C(=O)c3cc4c(s3)-c5ccccc5OC4
InChI=1S/C24H23NO2S/c26-24(25-12-10-18(11-13-25)14-17-6-2-1-3-7-17)22-15-19-16-27-21-9-5-4-8-20(21)23(19)28-22/h1-9,15,18H,10-14,16H2
ACLGFTXJKNPEKL-UHFFFAOYSA-N
CSID:20280761, http://www.chemspider.com/Chemical-Structure.20280761.html (accessed 11:34, Apr 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.26 (Adapted Stein & Brown method) Melting Pt (deg C): 234.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-011 (Modified Grain method) Subcooled liquid VP: 1.82E-009 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): 0.002934 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0041213 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.764E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -10.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0869 Biowin2 (Non-Linear Model) : 0.9918 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1732 (months ) Biowin4 (Primary Survey Model) : 3.5047 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0627 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8596 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): 2.43E-007 Pa (1.82E-009 mm Hg) Log Koa (Koawin est ): 16.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.4 Octanol/air (Koa) model: 3.71E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.0409 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.973 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.191E+005 Log Koc: 5.857 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 = 3.784 (BCF = 6084) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 1.07E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.08E+009 hours (4.5E+007 days) Half-Life from Model Lake : 1.178E+010 hours (4.909E+008 days) Removal In Wastewater Treatment: Total removal: 91.21 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.45 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 0.00215 3.95 1000 Water 2.92 1.44e+003 1000 Soil 53 2.88e+003 1000 Sediment 44.1 1.3e+004 0 Persistence Time: 4.83e+003 hr
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