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Ethyl 1-cyano-2,2,3,3-tetramethoxy-4-(4-nitrophenyl)cyclobutanecarboxylate
CCOC(=O)C1(C(C(C1(OC)OC)(OC)OC)c2ccc(cc2)[N+](=O)[O-])C#N
InChI=1S/C18H22N2O8/c1-6-28-15(21)16(11-19)14(12-7-9-13(10-8-12)20(22)23)17(24-2,25-3)18(16,26-4)27-5/h7-10,14H,6H2,1-5H3
KYNZTPAPWKUMGD-UHFFFAOYSA-N
CSID:3382122, http://www.chemspider.com/Chemical-Structure.3382122.html (accessed 09:15, May 22, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.95 (Adapted Stein & Brown method) Melting Pt (deg C): 201.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-009 (Modified Grain method) Subcooled liquid VP: 1.04E-007 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): 2.701 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 736.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.728E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -15.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.763 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1506 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4700 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7663 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0500 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0728 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): 1.39E-005 Pa (1.04E-007 mm Hg) Log Koa (Koawin est ): 18.763 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.216 Octanol/air (Koa) model: 1.42E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.887 Mackay model : 0.945 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.8967 E-12 cm3/molecule-sec Half-Life = 1.354 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.254 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.916 (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 : 1.134E-001 L/mol-sec Kb Half-Life at pH 8: 70.743 days Kb Half-Life at pH 7: 1.937 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.495 (BCF = 31.25) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 2.99E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.889E+014 hours (1.62E+013 days) Half-Life from Model Lake : 4.242E+015 hours (1.768E+014 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 8.35e-011 32.5 1000 Water 7.98 4.32e+003 1000 Soil 91.9 8.64e+003 1000 Sediment 0.155 3.89e+004 0 Persistence Time: 6.01e+003 hr
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