Try beta.chemspider
N-[2-(Dimethylamino)-2-phenylethyl]-3,5-difluorobenzamide
CN(C)C(CNC(=O)c1cc(cc(c1)F)F)c2ccccc2
InChI=1S/C17H18F2N2O/c1-21(2)16(12-6-4-3-5-7-12)11-20-17(22)13-8-14(18)10-15(19)9-13/h3-10,16H,11H2,1-2H3,(H,20,22)
SDNDFXUSMLLOMH-UHFFFAOYSA-N
CSID:2507557, http://www.chemspider.com/Chemical-Structure.2507557.html (accessed 14:36, May 19, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.84 (Adapted Stein & Brown method) Melting Pt (deg C): 170.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.77E-008 (Modified Grain method) Subcooled liquid VP: 2.17E-006 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): 35.99 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 587.33 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.52E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.533E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -10.842 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.782 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8843 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4257 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3579 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0105 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4520 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): 0.000289 Pa (2.17E-006 mm Hg) Log Koa (Koawin est ): 13.782 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0104 Octanol/air (Koa) model: 14.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.272 Mackay model : 0.453 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.8469 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.201 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.363 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.114E+004 Log Koc: 4.493 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 = 1.561 (BCF = 36.39) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 3.52E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.902E+009 hours (1.209E+008 days) Half-Life from Model Lake : 3.165E+010 hours (1.319E+009 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 1.13e-006 2.4 1000 Water 7.26 4.32e+003 1000 Soil 92.6 8.64e+003 1000 Sediment 0.176 3.89e+004 0 Persistence Time: 6.31e+003 hr
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