Try beta.chemspider
- Double-bond stereo
N-(4-{[(2E)-2,3-Diphenyl-2-propenoyl]amino}-2,5-dimethoxyphenyl)benzamide
COc1cc(c(cc1NC(=O)c2ccccc2)OC)NC(=O)/C(=C/c3ccccc3)/c4ccccc4
InChI=1S/C30H26N2O4/c1-35-27-20-26(28(36-2)19-25(27)31-29(33)23-16-10-5-11-17-23)32-30(34)24(22-14-8-4-9-15-22)18-21-12-6-3-7-13-21/h3-20H,1-2H3,(H,31,33)(H,32,34)/b24-18+
CBRXFYYDNWLPAE-HKOYGPOVSA-N
CSID:1097614, http://www.chemspider.com/Chemical-Structure.1097614.html (accessed 12:03, Jul 3, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 725.55 (Adapted Stein & Brown method) Melting Pt (deg C): 317.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-017 (Modified Grain method) Subcooled liquid VP: 3.44E-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): 0.1182 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00015158 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.21E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.216E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -15.474 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.064 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5881 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9830 (months ) Biowin4 (Primary Survey Model) : 3.7371 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0789 Biowin6 (MITI Non-Linear Model): 0.0085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1441 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): 4.59E-012 Pa (3.44E-014 mm Hg) Log Koa (Koawin est ): 20.064 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.54E+005 Octanol/air (Koa) model: 2.84E+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 = 232.0742 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.553 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs 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 : 7.918E+005 Log Koc: 5.899 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 = 2.834 (BCF = 682.2) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 8.21E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.56E+014 hours (6.5E+012 days) Half-Life from Model Lake : 1.702E+015 hours (7.091E+013 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 0.002 0.549 1000 Water 8.04 1.44e+003 1000 Soil 82.2 2.88e+003 1000 Sediment 9.77 1.3e+004 0 Persistence Time: 2.86e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight