- 1 of 1 defined stereocentres
(2R)-2-(4-nitrophenyl)oxirane
c1cc(ccc1[C@@H]2CO2)[N+](=O)[O-]
InChI=1S/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2/t8-/m0/s1
YKIUTLHCSNCTDZ-QMMMGPOBSA-N
CSID:1039557, http://www.chemspider.com/Chemical-Structure.1039557.html (accessed 12:27, 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) = 1.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 268.80 (Adapted Stein & Brown method) Melting Pt (deg C): 65.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00416 (Modified Grain method) Subcooled liquid VP: 0.0101 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): 1661 log Kow used: 1.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1851.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.442E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.41 (KowWin est) Log Kaw used: -5.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0165 Biowin2 (Non-Linear Model) : 0.0051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6560 (weeks-months) Biowin4 (Primary Survey Model) : 3.4913 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0775 Biowin6 (MITI Non-Linear Model): 0.0225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1039 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): 1.35 Pa (0.0101 mm Hg) Log Koa (Koawin est ): 7.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E-006 Octanol/air (Koa) model: 4.03E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.05E-005 Mackay model : 0.000178 Octanol/air (Koa) model: 0.000322 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.0094 E-12 cm3/molecule-sec Half-Life = 10.596 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000129 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 62.51 Log Koc: 1.796 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 8.945E+000 L/mol-sec Ka Half-Life at pH 7: 8.968 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.383 (BCF = 2.416) log Kow used: 1.41 (estimated) Volatilization from Water: Henry LC: 3.83E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.965E+004 hours (818.6 days) Half-Life from Model Lake : 2.144E+005 hours (8935 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.421 254 1000 Water 35.5 900 1000 Soil 64 1.8e+003 1000 Sediment 0.0855 8.1e+003 0 Persistence Time: 1.08e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight