Try beta.chemspider
- Double-bond stereo
(2E)-N-(2,4-Difluorophenyl)-3-[4-(2-methyl-2-propanyl)phenyl]acrylamide
CC(C)(C)c1ccc(cc1)/C=C/C(=O)Nc2ccc(cc2F)F
InChI=1S/C19H19F2NO/c1-19(2,3)14-7-4-13(5-8-14)6-11-18(23)22-17-10-9-15(20)12-16(17)21/h4-12H,1-3H3,(H,22,23)/b11-6+
RONNISHVXNFFHD-IZZDOVSWSA-N
CSID:592469, http://www.chemspider.com/Chemical-Structure.592469.html (accessed 00:53, Jul 6, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.74 (Adapted Stein & Brown method) Melting Pt (deg C): 178.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-008 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 0.7477 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.55569 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.12E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.637E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -7.679 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.509 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9964 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4220 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4717 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0741 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1198 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): 0.000156 Pa (1.17E-006 mm Hg) Log Koa (Koawin est ): 12.509 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0192 Octanol/air (Koa) model: 0.793 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.41 Mackay model : 0.606 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.2929 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 31.9529 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.382 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.017 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.508 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.66E+004 Log Koc: 4.753 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 = 3.019 (BCF = 1046) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 5.12E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.031E+006 hours (8.461E+004 days) Half-Life from Model Lake : 2.215E+007 hours (9.231E+005 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 0.00143 6.57 1000 Water 3.22 4.32e+003 1000 Soil 86.1 8.64e+003 1000 Sediment 10.6 3.89e+004 0 Persistence Time: 8.92e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight