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- Double-bond stereo
1,2-Dimethoxy-4-[(E)-2-nitrovinyl]benzene
COc1ccc(cc1OC)/C=C/[N+](=O)[O-]
InChI=1S/C10H11NO4/c1-14-9-4-3-8(5-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3/b6-5+
SYJMYDMKPSZMSB-AATRIKPKSA-N
CSID:618889, http://www.chemspider.com/Chemical-Structure.618889.html (accessed 02:50, May 6, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 313.46 (Adapted Stein & Brown method) Melting Pt (deg C): 92.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00021 (Modified Grain method) Subcooled liquid VP: 0.000952 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): 698.2 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 203.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.279E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -6.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.892 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9118 Biowin2 (Non-Linear Model) : 0.9894 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6206 (weeks-months) Biowin4 (Primary Survey Model) : 3.7001 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5181 Biowin6 (MITI Non-Linear Model): 0.3984 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5996 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): 0.127 Pa (0.000952 mm Hg) Log Koa (Koawin est ): 7.892 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.36E-005 Octanol/air (Koa) model: 1.91E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000853 Mackay model : 0.00189 Octanol/air (Koa) model: 0.00153 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.5572 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 32.0772 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.200 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.001 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.210000 E-17 cm3/molecule-sec [Trans-] Half-Life = 10.914 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 5.457 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00137 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 328.9 Log Koc: 2.517 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 = 0.526 (BCF = 3.356) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 1.22E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.941E+004 hours (2892 days) Half-Life from Model Lake : 7.574E+005 hours (3.156E+004 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.108 8.14 1000 Water 32.8 900 1000 Soil 67 1.8e+003 1000 Sediment 0.0876 8.1e+003 0 Persistence Time: 1.06e+003 hr
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