Try beta.chemspider
2-Phenyl-1-benzofuran-7-amine
c1ccc(cc1)c2cc3cccc(c3o2)N
InChI=1S/C14H11NO/c15-12-8-4-7-11-9-13(16-14(11)12)10-5-2-1-3-6-10/h1-9H,15H2
SRQPIGJOUMZWNK-UHFFFAOYSA-N
CSID:12556776, http://www.chemspider.com/Chemical-Structure.12556776.html (accessed 00:29, May 5, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.05 (Adapted Stein & Brown method) Melting Pt (deg C): 129.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-006 (Modified Grain method) Subcooled liquid VP: 2.82E-005 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): 50.34 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.832 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.384E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -6.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.626 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5423 Biowin2 (Non-Linear Model) : 0.4824 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6238 (weeks-months) Biowin4 (Primary Survey Model) : 3.4424 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0059 Biowin6 (MITI Non-Linear Model): 0.0251 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0824 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): 0.00376 Pa (2.82E-005 mm Hg) Log Koa (Koawin est ): 9.626 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000798 Octanol/air (Koa) model: 0.00104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.028 Mackay model : 0.06 Octanol/air (Koa) model: 0.0766 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.3873 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.044 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.222E+004 Log Koc: 4.794 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 = 1.907 (BCF = 80.72) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 1.42E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.964E+004 hours (2485 days) Half-Life from Model Lake : 6.508E+005 hours (2.712E+004 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 0.0372 1.26 1000 Water 16.1 900 1000 Soil 83 1.8e+003 1000 Sediment 0.9 8.1e+003 0 Persistence Time: 1.23e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight