Try beta.chemspider
(Z)-N-{[(4-Cyanophenyl)amino][(diphenylmethyl)amino]methylene}glycine
c1ccc(cc1)C(c2ccccc2)N/C(=N/CC(=O)O)/Nc3ccc(cc3)C#N
InChI=1S/C23H20N4O2/c24-15-17-11-13-20(14-12-17)26-23(25-16-21(28)29)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,16H2,(H,28,29)(H2,25,26,27)
KGHMYJFHUHFOGL-UHFFFAOYSA-N
CSID:4292, http://www.chemspider.com/Chemical-Structure.4292.html (accessed 21:07, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.86 (Adapted Stein & Brown method) Melting Pt (deg C): 244.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-012 (Modified Grain method) Subcooled liquid VP: 4.75E-010 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): 1.014 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.209 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.81E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.828E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -16.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.964 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9666 Biowin2 (Non-Linear Model) : 0.9893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5409 (weeks-months) Biowin4 (Primary Survey Model) : 3.5149 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1817 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0955 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): 6.33E-008 Pa (4.75E-010 mm Hg) Log Koa (Koawin est ): 20.964 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 47.4 Octanol/air (Koa) model: 2.26E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.0466 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.296 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 : 3.351E+004 Log Koc: 4.525 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 = 0.500 (BCF = 3.162) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 5.81E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.976E+015 hours (8.233E+013 days) Half-Life from Model Lake : 2.155E+016 hours (8.981E+014 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 1.25e-008 2.59 1000 Water 10.4 900 1000 Soil 84.2 1.8e+003 1000 Sediment 5.4 8.1e+003 0 Persistence Time: 1.95e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight