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- Double-bond stereo
(3Z)-3-[(4-Ethoxyphenyl)imino]-1-(4-morpholinylmethyl)-1,3-dihydro-2H-indol-2-one
CCOc1ccc(cc1)/N=C\2/c3ccccc3N(C2=O)CN4CCOCC4
InChI=1S/C21H23N3O3/c1-2-27-17-9-7-16(8-10-17)22-20-18-5-3-4-6-19(18)24(21(20)25)15-23-11-13-26-14-12-23/h3-10H,2,11-15H2,1H3/b22-20-
GAJSJVGYFSQHOX-XDOYNYLZSA-N
CSID:571686, http://www.chemspider.com/Chemical-Structure.571686.html (accessed 20:55, Apr 25, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.60 (Adapted Stein & Brown method) Melting Pt (deg C): 219.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.14E-011 (Modified Grain method) Subcooled liquid VP: 1.1E-008 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): 219.1 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 677.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.006E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -10.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.868 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3630 Biowin2 (Non-Linear Model) : 0.0525 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0158 (months ) Biowin4 (Primary Survey Model) : 3.3053 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1074 Biowin6 (MITI Non-Linear Model): 0.0184 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1570 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): 1.47E-006 Pa (1.1E-008 mm Hg) Log Koa (Koawin est ): 11.868 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05 Octanol/air (Koa) model: 0.181 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.935 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.0911 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.581 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4794 Log Koc: 3.681 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 = 0.524 (BCF = 3.344) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 1.29E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.676E+008 hours (3.615E+007 days) Half-Life from Model Lake : 9.465E+009 hours (3.944E+008 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.0013 1.16 1000 Water 32.8 1.44e+003 1000 Soil 67.2 2.88e+003 1000 Sediment 0.0889 1.3e+004 0 Persistence Time: 1.53e+003 hr
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