Try beta.chemspider
- Double-bond stereo
N,N-Diethyl-4-{(E)-[(2-methyl-1H-indol-3-yl)methylene]amino}aniline
CCN(CC)c1ccc(cc1)/N=C/c2c([nH]c3c2cccc3)C
InChI=1S/C20H23N3/c1-4-23(5-2)17-12-10-16(11-13-17)21-14-19-15(3)22-20-9-7-6-8-18(19)20/h6-14,22H,4-5H2,1-3H3/b21-14+
CQKLVJYDMLDRIW-KGENOOAVSA-N
CSID:12548104, http://www.chemspider.com/Chemical-Structure.12548104.html (accessed 18:05, Apr 24, 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) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.12 (Adapted Stein & Brown method) Melting Pt (deg C): 173.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-008 (Modified Grain method) Subcooled liquid VP: 4.61E-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): 0.6498 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33229 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.00E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.226E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -7.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.659 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4516 Biowin2 (Non-Linear Model) : 0.0486 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1946 (months ) Biowin4 (Primary Survey Model) : 3.0506 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0842 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4481 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): 6.15E-005 Pa (4.61E-007 mm Hg) Log Koa (Koawin est ): 12.659 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0488 Octanol/air (Koa) model: 1.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.638 Mackay model : 0.796 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 380.5511 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.237 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.717 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.681E+005 Log Koc: 5.566 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 = 3.127 (BCF = 1340) log Kow used: 4.97 (estimated) Volatilization from Water: Henry LC: 5E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.046E+006 hours (8.527E+004 days) Half-Life from Model Lake : 2.232E+007 hours (9.302E+005 days) Removal In Wastewater Treatment: Total removal: 76.73 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.06 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 0.00447 0.675 1000 Water 7.15 1.44e+003 1000 Soil 72.4 2.88e+003 1000 Sediment 20.4 1.3e+004 0 Persistence Time: 2.93e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight