Try beta.chemspider
Dimethyl 2'-amino-6'-(2-methoxy-2-oxoethyl)-1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CN1c2ccccc2C3(C1=O)C(=C(OC(=C3C(=O)OC)N)CC(=O)OC)C(=O)OC
InChI=1S/C20H20N2O8/c1-22-11-8-6-5-7-10(11)20(19(22)26)14(17(24)28-3)12(9-13(23)27-2)30-16(21)15(20)18(25)29-4/h5-8H,9,21H2,1-4H3
HCSXLVNUVABRKB-UHFFFAOYSA-N
CSID:3052572, http://www.chemspider.com/Chemical-Structure.3052572.html (accessed 19:37, 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) = -0.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.12 (Adapted Stein & Brown method) Melting Pt (deg C): 226.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-011 (Modified Grain method) Subcooled liquid VP: 4.71E-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): 214.8 log Kow used: -0.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.03E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.239E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.30 (KowWin est) Log Kaw used: -16.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9045 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4491 (weeks-months) Biowin4 (Primary Survey Model) : 4.0194 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8175 Biowin6 (MITI Non-Linear Model): 0.4315 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3044 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): 6.28E-007 Pa (4.71E-009 mm Hg) Log Koa (Koawin est ): 16.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.78 Octanol/air (Koa) model: 4.29E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.9956 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.297 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 302.3 Log Koc: 2.480 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.124E-001 L/mol-sec Kb Half-Life at pH 8: 37.769 days Kb Half-Life at pH 7: 1.034 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.30 (estimated) Volatilization from Water: Henry LC: 7.03E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.699E+015 hours (7.081E+013 days) Half-Life from Model Lake : 1.854E+016 hours (7.725E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.78e-009 2.31 1000 Water 46.1 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 977 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight