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4-(Diethylnitroryl)-2-butyn-1-yl cyclohexyl(hydroxy)phenylacetate
CC[N+](CC)(CC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O)[O-]
InChI=1S/C22H31NO4/c1-3-23(26,4-2)17-11-12-18-27-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
LBINNMJXZZEDOO-UHFFFAOYSA-N
CSID:147733, http://www.chemspider.com/Chemical-Structure.147733.html (accessed 16:02, 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) = 0.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.32 (Adapted Stein & Brown method) Melting Pt (deg C): 281.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-018 (Modified Grain method) Subcooled liquid VP: 9.85E-016 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): 746.8 log Kow used: 0.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4569 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.09E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.502E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.90 (KowWin est) Log Kaw used: -17.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6876 Biowin2 (Non-Linear Model) : 0.8637 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3217 (weeks-months) Biowin4 (Primary Survey Model) : 3.3878 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3507 Biowin6 (MITI Non-Linear Model): 0.1449 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6388 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): 1.31E-013 Pa (9.85E-016 mm Hg) Log Koa (Koawin est ): 18.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28E+007 Octanol/air (Koa) model: 6.73E+005 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 = 77.5417 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.655 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) 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 : 2.058E+004 Log Koc: 4.313 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.028E-002 L/mol-sec Kb Half-Life at pH 8: 2.135 years Kb Half-Life at pH 7: 21.355 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.90 (estimated) Volatilization from Water: Henry LC: 7.09E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.598E+016 hours (6.659E+014 days) Half-Life from Model Lake : 1.743E+017 hours (7.264E+015 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.00168 3.31 1000 Water 41.7 900 1000 Soil 58.2 1.8e+003 1000 Sediment 0.0864 8.1e+003 0 Persistence Time: 1.03e+003 hr
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