Try beta.chemspider
- Double-bond stereo
(2E)-N-[2-Methyl-4,6-bis(2-methyl-2-propanyl)phenyl]-3-phenylacrylamide
Cc1cc(cc(c1NC(=O)/C=C/c2ccccc2)C(C)(C)C)C(C)(C)C
InChI=1S/C24H31NO/c1-17-15-19(23(2,3)4)16-20(24(5,6)7)22(17)25-21(26)14-13-18-11-9-8-10-12-18/h8-16H,1-7H3,(H,25,26)/b14-13+
HJEKKGZVYTVDRJ-BUHFOSPRSA-N
CSID:1276346, http://www.chemspider.com/Chemical-Structure.1276346.html (accessed 19:34, Apr 29, 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) = 6.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.50 (Adapted Stein & Brown method) Melting Pt (deg C): 206.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.22E-010 (Modified Grain method) Subcooled liquid VP: 6.01E-008 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): 0.02469 log Kow used: 6.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0043786 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.345E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.33 (KowWin est) Log Kaw used: -7.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6062 Biowin2 (Non-Linear Model) : 0.4174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8955 (months ) Biowin4 (Primary Survey Model) : 3.1784 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0480 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8463 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): 8.01E-006 Pa (6.01E-008 mm Hg) Log Koa (Koawin est ): 13.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.374 Octanol/air (Koa) model: 12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.931 Mackay model : 0.968 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.1909 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 65.8509 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.031 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.949 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): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.546E+005 Log Koc: 5.406 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 = 4.171 (BCF = 1.483e+004) log Kow used: 6.33 (estimated) Volatilization from Water: Henry LC: 1.07E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.023E+006 hours (4.262E+004 days) Half-Life from Model Lake : 1.116E+007 hours (4.65E+005 days) Removal In Wastewater Treatment: Total removal: 93.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.37 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 0.0203 3.52 1000 Water 2.01 1.44e+003 1000 Soil 39.5 2.88e+003 1000 Sediment 58.5 1.3e+004 0 Persistence Time: 4.76e+003 hr
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