Try beta.chemspider
- Double-bond stereo
5-[(E)-2-Nitrovinyl]-1,3-benzodioxole
c1cc2c(cc1/C=C/[N+](=O)[O-])OCO2
InChI=1S/C9H7NO4/c11-10(12)4-3-7-1-2-8-9(5-7)14-6-13-8/h1-5H,6H2/b4-3+
KFLWBZPSJQPRDD-ONEGZZNKSA-N
CSID:585303, http://www.chemspider.com/Chemical-Structure.585303.html (accessed 18:54, Apr 23, 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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.38 (Adapted Stein & Brown method) Melting Pt (deg C): 97.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0002 (Modified Grain method) Subcooled liquid VP: 0.00101 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): 371.6 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69.111 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.368E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -6.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.792 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9194 Biowin2 (Non-Linear Model) : 0.9915 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6561 (weeks-months) Biowin4 (Primary Survey Model) : 3.7233 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5847 Biowin6 (MITI Non-Linear Model): 0.5619 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6388 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): 0.135 Pa (0.00101 mm Hg) Log Koa (Koawin est ): 8.792 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E-005 Octanol/air (Koa) model: 0.000152 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000804 Mackay model : 0.00178 Octanol/air (Koa) model: 0.012 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.0858 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 32.6058 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.129 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.936 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): 0.00129 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 198.1 Log Koc: 2.297 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 = 0.847 (BCF = 7.028) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 4.04E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.014E+005 hours (8392 days) Half-Life from Model Lake : 2.197E+006 hours (9.156E+004 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 0.0355 8.01 1000 Water 23.5 900 1000 Soil 76.4 1.8e+003 1000 Sediment 0.0917 8.1e+003 0 Persistence Time: 1.34e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight