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1-[(4-Butyl-5-hydroxy-7-methyl-2-oxo-2H-chromen-6-yl)methyl]pyrrolidinium
CCCCc1cc(=O)oc2c1c(c(c(c2)C)C[NH+]3CCCC3)O
InChI=1S/C19H25NO3/c1-3-4-7-14-11-17(21)23-16-10-13(2)15(19(22)18(14)16)12-20-8-5-6-9-20/h10-11,22H,3-9,12H2,1-2H3/p+1
JVUSJLAVYNYOBV-UHFFFAOYSA-O
CSID:4610065, http://www.chemspider.com/Chemical-Structure.4610065.html (accessed 22:07, Apr 28, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.03 (Adapted Stein & Brown method) Melting Pt (deg C): 198.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.74E-010 (Modified Grain method) Subcooled liquid VP: 2.49E-008 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): 95.41 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 116.73 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 : 1.24E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.627E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -10.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.515 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8452 Biowin2 (Non-Linear Model) : 0.9762 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6674 (weeks-months) Biowin4 (Primary Survey Model) : 3.5739 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3246 Biowin6 (MITI Non-Linear Model): 0.1301 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3336 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): 3.32E-006 Pa (2.49E-008 mm Hg) Log Koa (Koawin est ): 14.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.904 Octanol/air (Koa) model: 80.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 227.5174 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.564 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.952E+004 Log Koc: 4.842 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 = 2.552 (BCF = 356.7) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 1.24E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.386E+008 hours (3.494E+007 days) Half-Life from Model Lake : 9.148E+009 hours (3.812E+008 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 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 0.000414 0.723 1000 Water 10.7 900 1000 Soil 85.1 1.8e+003 1000 Sediment 4.21 8.1e+003 0 Persistence Time: 1.9e+003 hr
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