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Ethyl 3-(dibenzylamino)-2,2-difluoropropanoate
O=C(OCC)C(F)(F)CN(Cc1ccccc1)Cc2ccccc2
InChI=1S/C19H21F2NO2/c1-2-24-18(23)19(20,21)15-22(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12H,2,13-15H2,1H3
VZBXWYDVDVKRLV-UHFFFAOYSA-N
CSID:9431091, http://www.chemspider.com/Chemical-Structure.9431091.html (accessed 19:42, May 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.00 (Adapted Stein & Brown method) Melting Pt (deg C): 126.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-006 (Modified Grain method) Subcooled liquid VP: 2.53E-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): 12.53 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0882 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.95E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.682E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -6.792 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6300 Biowin2 (Non-Linear Model) : 0.8815 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1798 (months ) Biowin4 (Primary Survey Model) : 3.1640 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1516 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9613 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): 0.00337 Pa (2.53E-005 mm Hg) Log Koa (Koawin est ): 11.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000889 Octanol/air (Koa) model: 0.0429 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0311 Mackay model : 0.0664 Octanol/air (Koa) model: 0.774 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.1334 E-12 cm3/molecule-sec Half-Life = 0.380 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.562 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0488 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.152E+005 Log Koc: 5.062 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.644E+003 L/mol-sec Kb Half-Life at pH 8: 7.028 minutes Kb Half-Life at pH 7: 1.171 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.728 (BCF = 534.6) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 3.95E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.706E+005 hours (1.128E+004 days) Half-Life from Model Lake : 2.953E+006 hours (1.23E+005 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.0166 9.12 1000 Water 8.11 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 7.13 1.3e+004 0 Persistence Time: 2.91e+003 hr
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