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- Double-bond stereo
N,N-Diethyl-4-[(E)-{3-[(E)-hydrazonomethyl]-2-(4-morpholinyl)-2-cyclopenten-1-ylidene}methyl]aniline
N(/N)=C\C3=C(/N1CCOCC1)\C(=C\c2ccc(N(CC)CC)cc2)CC3
InChI=1S/C21H30N4O/c1-3-24(4-2)20-9-5-17(6-10-20)15-18-7-8-19(16-23-22)21(18)25-11-13-26-14-12-25/h5-6,9-10,15-16H,3-4,7-8,11-14,22H2,1-2H3/b18-15+,23-16+
WKWBLESKNUGSMS-WINQIOIRSA-N
CSID:7906666, http://www.chemspider.com/Chemical-Structure.7906666.html (accessed 14:26, May 21, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.76 (Adapted Stein & Brown method) Melting Pt (deg C): 196.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-009 (Modified Grain method) Subcooled liquid VP: 2.11E-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): 6.081 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14668 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.562E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -11.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1791 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8975 (months ) Biowin4 (Primary Survey Model) : 2.7505 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3043 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0192 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): 2.81E-005 Pa (2.11E-007 mm Hg) Log Koa (Koawin est ): 14.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.107 Octanol/air (Koa) model: 125 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.794 Mackay model : 0.895 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 470.7208 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.360 Min Ozone Reaction: OVERALL Ozone Rate Constant = 4928.040039 E-17 cm3/molecule-sec Half-Life = 0.000 Days (at 7E11 mol/cm3) Half-Life = 0.335 Min Fraction sorbed to airborne particulates (phi): 0.844 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.386E+004 Log Koc: 4.530 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 = 1.988 (BCF = 97.2) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 1.48E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.448E+009 hours (3.103E+008 days) Half-Life from Model Lake : 8.125E+010 hours (3.386E+009 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 4.5e-006 0.00552 1000 Water 9.36 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.786 1.3e+004 0 Persistence Time: 2.77e+003 hr
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