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- Double-bond stereo
(2E)-N-Cyclohexyl-2-{4-[2-(3,4-dimethylphenoxy)ethoxy]-3-ethoxybenzylidene}hydrazinecarboxamide
O=C(NC1CCCCC1)N/N=C/c3ccc(OCCOc2cc(c(cc2)C)C)c(OCC)c3
InChI=1S/C26H35N3O4/c1-4-31-25-17-21(18-27-29-26(30)28-22-8-6-5-7-9-22)11-13-24(25)33-15-14-32-23-12-10-19(2)20(3)16-23/h10-13,16-18,22H,4-9,14-15H2,1-3H3,(H2,28,29,30)/b27-18+
BYXGHZQZFALQGP-OVVQPSECSA-N
CSID:7896919, http://www.chemspider.com/Chemical-Structure.7896919.html (accessed 13:10, May 18, 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) = 6.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.44 (Adapted Stein & Brown method) Melting Pt (deg C): 253.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.09E-013 (Modified Grain method) Subcooled liquid VP: 1.57E-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): 0.002498 log Kow used: 6.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0042475 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.216E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.74 (KowWin est) Log Kaw used: -12.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.120 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0367 Biowin2 (Non-Linear Model) : 0.9886 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8727 (months ) Biowin4 (Primary Survey Model) : 3.2876 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3306 Biowin6 (MITI Non-Linear Model): 0.0665 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4751 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): 2.09E-008 Pa (1.57E-010 mm Hg) Log Koa (Koawin est ): 19.120 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 143 Octanol/air (Koa) model: 3.24E+006 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 = 156.4481 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.820 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 : 1.333E+006 Log Koc: 6.125 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 = 4.487 (BCF = 3.069e+004) log Kow used: 6.74 (estimated) Volatilization from Water: Henry LC: 1.02E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.222E+011 hours (5.094E+009 days) Half-Life from Model Lake : 1.334E+012 hours (5.557E+010 days) Removal In Wastewater Treatment: Total removal: 93.69 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.91 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 0.000222 1.64 1000 Water 1.41 1.44e+003 1000 Soil 43.7 2.88e+003 1000 Sediment 54.9 1.3e+004 0 Persistence Time: 5.98e+003 hr
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