- 2 of 2 defined stereocentres
(2R,3R)-2-(4-Nitrophenyl)-3-propyloxirane
CCC[C@@H]1[C@H](O1)c2ccc(cc2)[N+](=O)[O-]
InChI=1S/C11H13NO3/c1-2-3-10-11(15-10)8-4-6-9(7-5-8)12(13)14/h4-7,10-11H,2-3H2,1H3/t10-,11-/m1/s1
JMIOGKAUHLHRKF-GHMZBOCLSA-N
CSID:2338826, http://www.chemspider.com/Chemical-Structure.2338826.html (accessed 02:47, Oct 3, 2023)
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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.18 (Adapted Stein & Brown method) Melting Pt (deg C): 91.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000259 (Modified Grain method) Subcooled liquid VP: 0.00113 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): 65.64 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.299 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.96E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.076E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -5.436 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0035 Biowin2 (Non-Linear Model) : 0.0028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5630 (weeks-months) Biowin4 (Primary Survey Model) : 3.4306 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0443 Biowin6 (MITI Non-Linear Model): 0.0113 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0280 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): 0.151 Pa (0.00113 mm Hg) Log Koa (Koawin est ): 8.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E-005 Octanol/air (Koa) model: 4.33E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000719 Mackay model : 0.00159 Octanol/air (Koa) model: 0.00345 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.9565 E-12 cm3/molecule-sec Half-Life = 2.703 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 32.441 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 368.3 Log Koc: 2.566 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.812E+004 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 4.248E+003 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 6.374 minutes [cis-isomer] Ka Half-Life at pH 7: 27.192 minutes [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.461 (BCF = 28.9) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 8.96E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9408 hours (392 days) Half-Life from Model Lake : 1.028E+005 hours (4281 days) Removal In Wastewater Treatment: Total removal: 4.37 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 0.474 64.9 1000 Water 15.8 900 1000 Soil 83.5 1.8e+003 1000 Sediment 0.238 8.1e+003 0 Persistence Time: 1.43e+003 hr
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