Try beta.chemspider
- Double-bond stereo
Ethyl [(3Z)-2-oxo-3-({[(phenoxyacetyl)amino]acetyl}hydrazono)-2,3-dihydro-1H-indol-1-yl]acetate
CCOC(=O)CN1c2ccccc2/C(=N/NC(=O)CNC(=O)COc3ccccc3)/C1=O
InChI=1S/C22H22N4O6/c1-2-31-20(29)13-26-17-11-7-6-10-16(17)21(22(26)30)25-24-18(27)12-23-19(28)14-32-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,23,28)(H,24,27)/b25-21-
NTEHOBPGRLZECC-DAFNUICNSA-N
CSID:4739993, http://www.chemspider.com/Chemical-Structure.4739993.html (accessed 05:51, Apr 26, 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) = 0.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 709.03 (Adapted Stein & Brown method) Melting Pt (deg C): 310.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.04E-017 (Modified Grain method) Subcooled liquid VP: 9.56E-014 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): 358.3 log Kow used: 0.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10165 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.65E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.725E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.81 (KowWin est) Log Kaw used: -15.505 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3933 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2259 (months ) Biowin4 (Primary Survey Model) : 3.9370 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4720 Biowin6 (MITI Non-Linear Model): 0.1452 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5661 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): 1.27E-011 Pa (9.56E-014 mm Hg) Log Koa (Koawin est ): 16.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.35E+005 Octanol/air (Koa) model: 5.07E+003 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 = 57.3936 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.236 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.82E+004 Log Koc: 4.260 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.741E-001 L/mol-sec Kb Half-Life at pH 8: 13.973 days Kb Half-Life at pH 7: 139.728 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.81 (estimated) Volatilization from Water: Henry LC: 7.65E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.603E+014 hours (6.677E+012 days) Half-Life from Model Lake : 1.748E+015 hours (7.284E+013 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.00187 4.47 1000 Water 45.3 1.44e+003 1000 Soil 54.6 2.88e+003 1000 Sediment 0.0937 1.3e+004 0 Persistence Time: 1.24e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight