Furo[3,4-f][1,3]benzodioxole-5-carbonitrile
c1c2coc(c2cc3c1OCO3)C#N
InChI=1S/C10H5NO3/c11-3-10-7-2-9-8(13-5-14-9)1-6(7)4-12-10/h1-2,4H,5H2
KWVGUSNZWZSGGG-UHFFFAOYSA-N
CSID:10266907, http://www.chemspider.com/Chemical-Structure.10266907.html (accessed 06:09, Apr 20, 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.68 (Adapted Stein & Brown method) Melting Pt (deg C): 108.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.1E-005 (Modified Grain method) Subcooled liquid VP: 0.000398 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): 404.3 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.959 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.89E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.716E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -6.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2293 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5870 (weeks-months) Biowin4 (Primary Survey Model) : 3.6668 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6618 Biowin6 (MITI Non-Linear Model): 0.6454 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7858 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): 0.0531 Pa (0.000398 mm Hg) Log Koa (Koawin est ): 8.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.65E-005 Octanol/air (Koa) model: 0.000144 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00204 Mackay model : 0.0045 Octanol/air (Koa) model: 0.0114 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.2855 E-12 cm3/molecule-sec Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.280 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00327 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 187.9 Log Koc: 2.274 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 = 0.954 (BCF = 8.988) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 5.89E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.36E+005 hours (5666 days) Half-Life from Model Lake : 1.484E+006 hours (6.182E+004 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 0.044 4.56 1000 Water 21.8 900 1000 Soil 78 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 1.32e+003 hr
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