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- 1 of 1 defined stereocentres
(2R)-8-Ethoxy-2-(4-fluorophenyl)-3-nitro-2H-chromene
[O-][N+](=O)\C1=C\c3c(O[C@@H]1c2ccc(F)cc2)c(OCC)ccc3
InChI=1S/C17H14FNO4/c1-2-22-15-5-3-4-12-10-14(19(20)21)16(23-17(12)15)11-6-8-13(18)9-7-11/h3-10,16H,2H2,1H3/t16-/m1/s1
BFZXDHIUPNWOMT-MRXNPFEDSA-N
CSID:5300061, http://www.chemspider.com/Chemical-Structure.5300061.html (accessed 23:41, Apr 26, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.03 (Adapted Stein & Brown method) Melting Pt (deg C): 165.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-007 (Modified Grain method) Subcooled liquid VP: 4.23E-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): 0.7416 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28937 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.92E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.503E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -7.490 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.870 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0513 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9792 (months ) Biowin4 (Primary Survey Model) : 3.5605 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2857 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4301 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): 0.000564 Pa (4.23E-006 mm Hg) Log Koa (Koawin est ): 11.870 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00532 Octanol/air (Koa) model: 0.182 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.161 Mackay model : 0.299 Octanol/air (Koa) model: 0.936 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.9445 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.294 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.365000 E-17 cm3/molecule-sec Half-Life = 0.840 Days (at 7E11 mol/cm3) Half-Life = 20.149 Hrs Fraction sorbed to airborne particulates (phi): 0.23 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.034E+004 Log Koc: 4.606 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.671 (BCF = 469.2) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 7.92E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.313E+006 hours (5.469E+004 days) Half-Life from Model Lake : 1.432E+007 hours (5.967E+005 days) Removal In Wastewater Treatment: Total removal: 49.60 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.12 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 0.00421 3.74 1000 Water 8.11 1.44e+003 1000 Soil 85.8 2.88e+003 1000 Sediment 6.05 1.3e+004 0 Persistence Time: 2.95e+003 hr
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