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- Double-bond stereo
- 1 of 1 defined stereocentres
1-[(2R)-2-Butanyl]-2,5-dimethoxy-4-[(1E)-2-nitro-1-propen-1-yl]benzene
[O-][N+](=O)\C(=C\c1cc(OC)c(cc1OC)[C@H](C)CC)C
InChI=1S/C15H21NO4/c1-6-10(2)13-9-14(19-4)12(8-15(13)20-5)7-11(3)16(17)18/h7-10H,6H2,1-5H3/b11-7+/t10-/m1/s1
GBOOFQUHWKYFHG-UEUZTHOGSA-N
CSID:8531708, http://www.chemspider.com/Chemical-Structure.8531708.html (accessed 15:54, May 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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.12 (Adapted Stein & Brown method) Melting Pt (deg C): 125.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.12E-006 (Modified Grain method) Subcooled liquid VP: 6.09E-005 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): 0.7716 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5856 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.92E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.915E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -5.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.296 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9330 Biowin2 (Non-Linear Model) : 0.9839 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3908 (weeks-months) Biowin4 (Primary Survey Model) : 3.5304 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3359 Biowin6 (MITI Non-Linear Model): 0.1376 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4745 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): 0.00812 Pa (6.09E-005 mm Hg) Log Koa (Koawin est ): 10.296 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000369 Octanol/air (Koa) model: 0.00485 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0132 Mackay model : 0.0287 Octanol/air (Koa) model: 0.28 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.6645 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.985 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): 0.0209 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5297 Log Koc: 3.724 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 = 2.844 (BCF = 699) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 4.92E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.989E+004 hours (828.8 days) Half-Life from Model Lake : 2.171E+005 hours (9047 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 0.09 3.32 1000 Water 13.3 900 1000 Soil 74 1.8e+003 1000 Sediment 12.5 8.1e+003 0 Persistence Time: 1.37e+003 hr
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