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1-[3-(Dimethylnitroryl)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
C[N+](C)(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)[O-]
InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3
DIOGFDCEWUUSBQ-UHFFFAOYSA-N
CSID:8243682, http://www.chemspider.com/Chemical-Structure.8243682.html (accessed 23:30, Apr 25, 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) = 0.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.31 (Adapted Stein & Brown method) Melting Pt (deg C): 268.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.66E-017 (Modified Grain method) Subcooled liquid VP: 3.6E-014 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): 992.3 log Kow used: 0.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10164 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.468E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.68 (KowWin est) Log Kaw used: -18.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.620 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4493 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7346 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1402 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0038 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9496 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): 4.8E-012 Pa (3.6E-014 mm Hg) Log Koa (Koawin est ): 19.620 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.25E+005 Octanol/air (Koa) model: 1.02E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.1481 E-12 cm3/molecule-sec Half-Life = 0.409 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.909 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.621E+004 Log Koc: 4.559 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 = 0.500 (BCF = 3.162) log Kow used: 0.68 (estimated) Volatilization from Water: Henry LC: 2.81E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.85E+017 hours (1.604E+016 days) Half-Life from Model Lake : 4.2E+018 hours (1.75E+017 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.1e-006 9.82 1000 Water 50.4 4.32e+003 1000 Soil 49.5 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 1.6e+003 hr
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