- Double-bond stereo
1-[(E)-2-Nitrovinyl]-4-(2-propyn-1-yloxy)benzene
C#CCOc1ccc(cc1)/C=C/[N+](=O)[O-]
InChI=1S/C11H9NO3/c1-2-9-15-11-5-3-10(4-6-11)7-8-12(13)14/h1,3-8H,9H2/b8-7+
VPSGWNSHLGZFII-BQYQJAHWSA-N
CSID:2003950, http://www.chemspider.com/Chemical-Structure.2003950.html (accessed 15:57, Mar 29, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.74 (Adapted Stein & Brown method) Melting Pt (deg C): 100.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000139 (Modified Grain method) Subcooled liquid VP: 0.000757 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): 210.4 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69.375 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.49E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.766E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -5.736 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.976 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7827 Biowin2 (Non-Linear Model) : 0.9146 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6920 (weeks-months) Biowin4 (Primary Survey Model) : 3.6317 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3975 Biowin6 (MITI Non-Linear Model): 0.2591 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5113 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): 0.101 Pa (0.000757 mm Hg) Log Koa (Koawin est ): 7.976 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.97E-005 Octanol/air (Koa) model: 2.32E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00107 Mackay model : 0.00237 Octanol/air (Koa) model: 0.00185 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.3246 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 45.8446 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.896 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.800 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.108000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.213000 E-17 cm3/molecule-sec [Trans-] Half-Life = 10.611 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 5.380 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00172 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1540 Log Koc: 3.187 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 = 1.024 (BCF = 10.56) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 4.49E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.859E+004 hours (774.6 days) Half-Life from Model Lake : 2.029E+005 hours (8455 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 0.169 5.66 1000 Water 23.5 900 1000 Soil 76.2 1.8e+003 1000 Sediment 0.125 8.1e+003 0 Persistence Time: 1.07e+003 hr
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