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2,3,5-Trimethyl-6-[3-oxo-3-(1-piperidinyl)propyl]-7H-furo[3,2-g]chromen-7-one
Cc1c(oc2c1cc3c(c(c(=O)oc3c2)CCC(=O)N4CCCCC4)C)C
InChI=1S/C22H25NO4/c1-13-15(3)26-19-12-20-18(11-17(13)19)14(2)16(22(25)27-20)7-8-21(24)23-9-5-4-6-10-23/h11-12H,4-10H2,1-3H3
SHGFQSFSJDFZLK-UHFFFAOYSA-N
CSID:4096273, http://www.chemspider.com/Chemical-Structure.4096273.html (accessed 15:49, May 21, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.71 (Adapted Stein & Brown method) Melting Pt (deg C): 230.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-011 (Modified Grain method) Subcooled liquid VP: 3.01E-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): 0.4001 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3994 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.260E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -10.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.861 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0663 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3235 (weeks-months) Biowin4 (Primary Survey Model) : 3.6149 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3866 Biowin6 (MITI Non-Linear Model): 0.1377 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1220 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): 4.01E-007 Pa (3.01E-009 mm Hg) Log Koa (Koawin est ): 14.861 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.48 Octanol/air (Koa) model: 178 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 = 169.7479 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.756 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 1.386E+005 Log Koc: 5.142 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 = 2.982 (BCF = 960.1) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 2.03E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.529E+008 hours (2.304E+007 days) Half-Life from Model Lake : 6.031E+009 hours (2.513E+008 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 0.00364 0.257 1000 Water 10.8 900 1000 Soil 74 1.8e+003 1000 Sediment 15.2 8.1e+003 0 Persistence Time: 1.69e+003 hr
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