Try beta.chemspider
N,N'-(Methylenedi-4,1-phenylene)bis(2-methylbenzamide)
Cc1ccccc1C(=O)Nc2ccc(cc2)Cc3ccc(cc3)NC(=O)c4ccccc4C
InChI=1S/C29H26N2O2/c1-20-7-3-5-9-26(20)28(32)30-24-15-11-22(12-16-24)19-23-13-17-25(18-14-23)31-29(33)27-10-6-4-8-21(27)2/h3-18H,19H2,1-2H3,(H,30,32)(H,31,33)
GSEBRWXUDUOPPB-UHFFFAOYSA-N
CSID:1723078, http://www.chemspider.com/Chemical-Structure.1723078.html (accessed 05:54, May 8, 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) = 6.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 689.43 (Adapted Stein & Brown method) Melting Pt (deg C): 301.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-016 (Modified Grain method) Subcooled liquid VP: 3.2E-013 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): 0.005002 log Kow used: 6.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5097e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.76E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.018E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.52 (KowWin est) Log Kaw used: -11.711 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1250 Biowin2 (Non-Linear Model) : 0.9811 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9059 (months ) Biowin4 (Primary Survey Model) : 3.4261 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1686 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6919 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): 4.27E-011 Pa (3.2E-013 mm Hg) Log Koa (Koawin est ): 18.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.03E+004 Octanol/air (Koa) model: 4.18E+005 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 = 40.7410 E-12 cm3/molecule-sec Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.150 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 8.895E+005 Log Koc: 5.949 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 = 4.323 (BCF = 2.106e+004) log Kow used: 6.52 (estimated) Volatilization from Water: Henry LC: 4.76E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.564E+010 hours (1.068E+009 days) Half-Life from Model Lake : 2.797E+011 hours (1.165E+010 days) Removal In Wastewater Treatment: Total removal: 93.46 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.69 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 0.0449 6.3 1000 Water 1.83 1.44e+003 1000 Soil 35.9 2.88e+003 1000 Sediment 62.2 1.3e+004 0 Persistence Time: 4.69e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight