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- Double-bond stereo
4-[(E)-(4-Butylphenyl)diazenyl]phenyl 3-methylbutanoate
CCCCc1ccc(cc1)/N=N/c2ccc(cc2)OC(=O)CC(C)C
InChI=1S/C21H26N2O2/c1-4-5-6-17-7-9-18(10-8-17)22-23-19-11-13-20(14-12-19)25-21(24)15-16(2)3/h7-14,16H,4-6,15H2,1-3H3/b23-22+
ZCGSDADZAOOOHB-GHVJWSGMSA-N
CSID:2034471, http://www.chemspider.com/Chemical-Structure.2034471.html (accessed 18:31, Apr 24, 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) = 7.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.26 (Adapted Stein & Brown method) Melting Pt (deg C): 146.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-007 (Modified Grain method) Subcooled liquid VP: 2.12E-006 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): 0.002198 log Kow used: 7.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0040014 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.533E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.13 (KowWin est) Log Kaw used: -4.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6819 Biowin2 (Non-Linear Model) : 0.0288 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5146 (weeks-months) Biowin4 (Primary Survey Model) : 3.7361 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1120 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5216 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): 0.000283 Pa (2.12E-006 mm Hg) Log Koa (Koawin est ): 11.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0106 Octanol/air (Koa) model: 0.0757 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.277 Mackay model : 0.459 Octanol/air (Koa) model: 0.858 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.6718 E-12 cm3/molecule-sec Half-Life = 1.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.271 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.368 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.022E+004 Log Koc: 4.701 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.670E-002 L/mol-sec Kb Half-Life at pH 8: 1.315 years Kb Half-Life at pH 7: 13.149 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 10) log Kow used: 7.13 (estimated) Volatilization from Water: Henry LC: 1.07E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1009 hours (42.02 days) Half-Life from Model Lake : 1.116E+004 hours (464.8 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.214 26.5 1000 Water 1.99 900 1000 Soil 31.9 1.8e+003 1000 Sediment 65.9 8.1e+003 0 Persistence Time: 3.28e+003 hr
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