N,N'-Dicyclohexyl-N,N'-di(2-pyridinyl)isophthalamide
c1ccnc(c1)N(C2CCCCC2)C(=O)c3cccc(c3)C(=O)N(c4ccccn4)C5CCCCC5
InChI=1S/C30H34N4O2/c35-29(33(25-14-3-1-4-15-25)27-18-7-9-20-31-27)23-12-11-13-24(22-23)30(36)34(26-16-5-2-6-17-26)28-19-8-10-21-32-28/h7-13,18-22,25-26H,1-6,14-17H2
GFMOZPMHGVTGCW-UHFFFAOYSA-N
CSID:4224681, http://www.chemspider.com/Chemical-Structure.4224681.html (accessed 03:53, Apr 20, 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) = 7.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.91 (Adapted Stein & Brown method) Melting Pt (deg C): 282.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.08E-015 (Modified Grain method) Subcooled liquid VP: 3.6E-012 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): 0.0002054 log Kow used: 7.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0029339 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.571E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.79 (KowWin est) Log Kaw used: -13.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6289 Biowin2 (Non-Linear Model) : 0.1495 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5959 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5248 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2166 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2839 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): 4.8E-010 Pa (3.6E-012 mm Hg) Log Koa (Koawin est ): 21.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.25E+003 Octanol/air (Koa) model: 3.56E+008 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 = 44.5303 E-12 cm3/molecule-sec Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.882 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 : 1.677E+005 Log Koc: 5.225 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 = 3.726 (BCF = 5325) log Kow used: 7.79 (estimated) Volatilization from Water: Henry LC: 1.04E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.237E+012 hours (5.153E+010 days) Half-Life from Model Lake : 1.349E+013 hours (5.622E+011 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.000464 5.76 1000 Water 0.601 4.32e+003 1000 Soil 52.5 8.64e+003 1000 Sediment 46.9 3.89e+004 0 Persistence Time: 1.48e+004 hr
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