Try beta.chemspider
5-bromofuran-3-carbonitrile
N#Cc1coc(Br)c1
InChI=1S/C5H2BrNO/c6-5-1-4(2-7)3-8-5/h1,3H
FHZRESZQRWJKKB-UHFFFAOYSA-N
CSID:8948826, http://www.chemspider.com/Chemical-Structure.8948826.html (accessed 08:23, Jul 31, 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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 209.50 (Adapted Stein & Brown method) Melting Pt (deg C): 27.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.195 (Modified Grain method) Subcooled liquid VP: 0.206 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): 949.5 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1615.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.647E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -3.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.872 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8623 Biowin2 (Non-Linear Model) : 0.9716 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6007 (weeks-months) Biowin4 (Primary Survey Model) : 3.3809 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4554 Biowin6 (MITI Non-Linear Model): 0.3863 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6452 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): 27.5 Pa (0.206 mm Hg) Log Koa (Koawin est ): 4.872 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E-007 Octanol/air (Koa) model: 1.83E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.95E-006 Mackay model : 8.74E-006 Octanol/air (Koa) model: 1.46E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.3373 E-12 cm3/molecule-sec Half-Life = 3.205 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 38.460 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 6.34E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 86.18 Log Koc: 1.935 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 = 0.686 (BCF = 4.85) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 2.07E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 38.43 hours (1.601 days) Half-Life from Model Lake : 529.2 hours (22.05 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 percent Total to Air: 1.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.32 76.9 1000 Water 34.5 900 1000 Soil 62.1 1.8e+003 1000 Sediment 0.108 8.1e+003 0 Persistence Time: 676 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight