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- 1 of 1 defined stereocentres
4-(Nitrooxy)butyl (2S)-2-(6-methoxy-2-naphthyl)propanoate
C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)OCCCCO[N+](=O)[O-]
InChI=1S/C18H21NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m0/s1
AKFJWRDCWYYTIG-ZDUSSCGKSA-N
CSID:8060316, http://www.chemspider.com/Chemical-Structure.8060316.html (accessed 10:31, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.23 (Adapted Stein & Brown method) Melting Pt (deg C): 161.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.53E-008 (Modified Grain method) Subcooled liquid VP: 1.14E-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): 0.2557 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.060947 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.84E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.097E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -7.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9429 Biowin2 (Non-Linear Model) : 0.9932 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4388 (weeks-months) Biowin4 (Primary Survey Model) : 3.5841 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4557 Biowin6 (MITI Non-Linear Model): 0.2702 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4768 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): 0.000152 Pa (1.14E-006 mm Hg) Log Koa (Koawin est ): 12.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0197 Octanol/air (Koa) model: 1.24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.416 Mackay model : 0.612 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.2111 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.086 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.162E+004 Log Koc: 4.335 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.633E-002 L/mol-sec Kb Half-Life at pH 8: 304.637 days Kb Half-Life at pH 7: 8.340 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.267 (BCF = 1851) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 6.84E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.595E+006 hours (6.647E+004 days) Half-Life from Model Lake : 1.74E+007 hours (7.252E+005 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 0.00663 2.17 1000 Water 7.67 900 1000 Soil 68.1 1.8e+003 1000 Sediment 24.2 8.1e+003 0 Persistence Time: 2.24e+003 hr
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