Try beta.chemspider
2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
c1cc2c(cc1C(=O)CCC(=O)OCC(=O)Nc3ccc4c(c3)OCO4)OCCO2
InChI=1S/C21H19NO8/c23-15(13-1-4-16-18(9-13)27-8-7-26-16)3-6-21(25)28-11-20(24)22-14-2-5-17-19(10-14)30-12-29-17/h1-2,4-5,9-10H,3,6-8,11-12H2,(H,22,24)
GABVTMLOPYTQEV-UHFFFAOYSA-N
CSID:3971231, http://www.chemspider.com/Chemical-Structure.3971231.html (accessed 09:38, 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) = 0.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.41 (Adapted Stein & Brown method) Melting Pt (deg C): 252.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.48E-013 (Modified Grain method) Subcooled liquid VP: 1.67E-010 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): 747.6 log Kow used: 0.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13053 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.987E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.62 (KowWin est) Log Kaw used: -16.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.652 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5110 Biowin2 (Non-Linear Model) : 0.7492 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2156 (months ) Biowin4 (Primary Survey Model) : 3.7983 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7145 Biowin6 (MITI Non-Linear Model): 0.4091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8992 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): 2.23E-008 Pa (1.67E-010 mm Hg) Log Koa (Koawin est ): 16.652 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 135 Octanol/air (Koa) model: 1.1E+004 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 = 258.4494 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.797 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.097E-001 L/mol-sec Kb Half-Life at pH 8: 73.094 days Kb Half-Life at pH 7: 2.001 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.62 (estimated) Volatilization from Water: Henry LC: 2.27E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.244E+014 hours (2.185E+013 days) Half-Life from Model Lake : 5.721E+015 hours (2.384E+014 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.32e-007 0.837 1000 Water 46.6 1.44e+003 1000 Soil 53.3 2.88e+003 1000 Sediment 0.0944 1.3e+004 0 Persistence Time: 1.22e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight