- Double-bond stereo
Ethyl [(E)-(4-chlorophenyl)diazenyl](cyano)acetate
CCOC(=O)C(C#N)/N=N/c1ccc(cc1)Cl
InChI=1S/C11H10ClN3O2/c1-2-17-11(16)10(7-13)15-14-9-5-3-8(12)4-6-9/h3-6,10H,2H2,1H3/b15-14+
XLDNAYMPMMJDGA-CCEZHUSRSA-N
CSID:39396, http://www.chemspider.com/Chemical-Structure.39396.html (accessed 15:49, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.96 (Adapted Stein & Brown method) Melting Pt (deg C): 98.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-005 (Modified Grain method) Subcooled liquid VP: 8.08E-005 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): 25.43 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 294.49 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.018E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -7.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6847 Biowin2 (Non-Linear Model) : 0.1114 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1939 (months ) Biowin4 (Primary Survey Model) : 3.4303 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3711 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0045 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): 0.0108 Pa (8.08E-005 mm Hg) Log Koa (Koawin est ): 9.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000278 Octanol/air (Koa) model: 0.00237 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00996 Mackay model : 0.0218 Octanol/air (Koa) model: 0.159 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.3195 E-12 cm3/molecule-sec Half-Life = 4.611 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 55.336 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0159 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 80.86 Log Koc: 1.908 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.179E+001 L/mol-sec Kb Half-Life at pH 8: 16.334 hours Kb Half-Life at pH 7: 6.806 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 10) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 1.13E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.22E+005 hours (3.425E+004 days) Half-Life from Model Lake : 8.967E+006 hours (3.736E+005 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 0.00624 111 1000 Water 13.1 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 0.151 1.3e+004 0 Persistence Time: 2.48e+003 hr
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