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- Double-bond stereo
(2E)-3-Amino-3-{[2-(diethylamino)ethyl]amino}-2-[(E)-(3-oxo-1,3-dihydro-2H-indol-2-ylidene)methyl]acrylonitrile
N#C\C(=C(/N)NCCN(CC)CC)\C=C2/C(=O)c1ccccc1N2
InChI=1S/C18H23N5O/c1-3-23(4-2)10-9-21-18(20)13(12-19)11-16-17(24)14-7-5-6-8-15(14)22-16/h5-8,11,21-22H,3-4,9-10,20H2,1-2H3/b16-11+,18-13+
BVSUNBCSXBCORK-MSAQHZNWSA-N
CSID:5575098, http://www.chemspider.com/Chemical-Structure.5575098.html (accessed 14:59, Jun 14, 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) = 0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.21 (Adapted Stein & Brown method) Melting Pt (deg C): 214.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-010 (Modified Grain method) Subcooled liquid VP: 2.28E-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): 9669 log Kow used: 0.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.83E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.787E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.82 (KowWin est) Log Kaw used: -15.623 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.443 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7751 Biowin2 (Non-Linear Model) : 0.6612 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0343 (months ) Biowin4 (Primary Survey Model) : 2.9810 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0050 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0643 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): 3.04E-006 Pa (2.28E-008 mm Hg) Log Koa (Koawin est ): 16.443 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.987 Octanol/air (Koa) model: 6.81E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.4090 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.555 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.040500 E-17 cm3/molecule-sec Half-Life = 28.296 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1496 Log Koc: 3.175 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: 0.82 (estimated) Volatilization from Water: Henry LC: 5.83E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.812E+014 hours (7.548E+012 days) Half-Life from Model Lake : 1.976E+015 hours (8.235E+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 3.56e-009 1.11 1000 Water 45.1 1.44e+003 1000 Soil 54.8 2.88e+003 1000 Sediment 0.0936 1.3e+004 0 Persistence Time: 1.25e+003 hr
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