- Double-bond stereo
4-[(E)-Phenyldiazenyl]benzoyl chloride
c1ccc(cc1)/N=N/c2ccc(cc2)C(=O)Cl
InChI=1S/C13H9ClN2O/c14-13(17)10-6-8-12(9-7-10)16-15-11-4-2-1-3-5-11/h1-9H/b16-15+
RYMHZBAYPLCCAC-FOCLMDBBSA-N
CSID:60272, http://www.chemspider.com/Chemical-Structure.60272.html (accessed 14:03, Apr 19, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.33 (Adapted Stein & Brown method) Melting Pt (deg C): 100.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-005 (Modified Grain method) Subcooled liquid VP: 0.000116 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): 8.624 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.749 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.026E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -4.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5173 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3801 (weeks-months) Biowin4 (Primary Survey Model) : 3.4468 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0123 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1954 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): 0.0155 Pa (0.000116 mm Hg) Log Koa (Koawin est ): 8.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000194 Octanol/air (Koa) model: 5.93E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00696 Mackay model : 0.0153 Octanol/air (Koa) model: 0.00472 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.0984 E-12 cm3/molecule-sec Half-Life = 9.738 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 116.857 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0111 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 608.9 Log Koc: 2.785 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 = 1.000 (BCF = 10) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 3.59E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2553 hours (106.4 days) Half-Life from Model Lake : 2.798E+004 hours (1166 days) Removal In Wastewater Treatment: Total removal: 14.24 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.18 234 1000 Water 14.9 900 1000 Soil 82.7 1.8e+003 1000 Sediment 1.21 8.1e+003 0 Persistence Time: 1.36e+003 hr
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