- Double-bond stereo
(3Z)-N,N-Dimethyl-2-oxo-3-(phenyl{[4-(1-piperidinylmethyl)phenyl]amino}methylene)-5-indolinecarboxamide
CN(C)C(=O)C1=CC\2=C(C=C1)NC(=O)/C2=C(/C3=CC=CC=C3)\NC4=CC=C(C=C4)CN5CCCCC5
InChI=1S/C30H32N4O2/c1-33(2)30(36)23-13-16-26-25(19-23)27(29(35)32-26)28(22-9-5-3-6-10-22)31-24-14-11-21(12-15-24)20-34-17-7-4-8-18-34/h3,5-6,9-16,19,31H,4,7-8,17-18,20H2,1-2H3,(H,32,35)/b28-27-
ZSYCMROIKWLLQN-DQSJHHFOSA-N
CSID:8002204, http://www.chemspider.com/Chemical-Structure.8002204.html (accessed 03:48, Apr 20, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 701.46 (Adapted Stein & Brown method) Melting Pt (deg C): 306.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-016 (Modified Grain method) Subcooled liquid VP: 1.53E-013 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): 0.563 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.55372 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.23E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.202E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -18.594 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.374 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6281 Biowin2 (Non-Linear Model) : 0.3177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6609 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1737 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5646 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3459 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): 2.04E-011 Pa (1.53E-013 mm Hg) Log Koa (Koawin est ): 22.374 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47E+005 Octanol/air (Koa) model: 5.81E+009 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 = 229.8721 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.558 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 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 : 2.456E+006 Log Koc: 6.390 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 = 2.211 (BCF = 162.5) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 6.23E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.06E+017 hours (8.584E+015 days) Half-Life from Model Lake : 2.248E+018 hours (9.365E+016 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 1.48e-007 0.552 1000 Water 4.31 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 1.02 3.89e+004 0 Persistence Time: 7.92e+003 hr
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