Try beta.chemspider
1-Hydroxy-3-methyl-2-[(4-methyl-1-piperazinyl)methyl]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
Cc1cc2c(c3c(c(=O)o2)CCCC3)c(c1CN4CCN(CC4)C)O
InChI=1S/C20H26N2O3/c1-13-11-17-18(14-5-3-4-6-15(14)20(24)25-17)19(23)16(13)12-22-9-7-21(2)8-10-22/h11,23H,3-10,12H2,1-2H3
FPTMXCLKVRXFJE-UHFFFAOYSA-N
CSID:4529236, http://www.chemspider.com/Chemical-Structure.4529236.html (accessed 13:30, May 11, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.67 (Adapted Stein & Brown method) Melting Pt (deg C): 212.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-011 (Modified Grain method) Subcooled liquid VP: 3.42E-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): 1803 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22642 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.572E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -14.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5187 Biowin2 (Non-Linear Model) : 0.3242 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0546 (months ) Biowin4 (Primary Survey Model) : 2.9778 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0839 Biowin6 (MITI Non-Linear Model): 0.0200 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5753 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): 4.56E-007 Pa (3.42E-009 mm Hg) Log Koa (Koawin est ): 16.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.58 Octanol/air (Koa) model: 8.61E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 402.8648 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.116 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.235E+004 Log Koc: 4.795 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 = 1.256 (BCF = 18.03) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 2.42E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.477E+012 hours (1.865E+011 days) Half-Life from Model Lake : 4.884E+013 hours (2.035E+012 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 5.01e-007 0.0248 1000 Water 14.2 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 0.131 1.3e+004 0 Persistence Time: 2.4e+003 hr
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