Try beta.chemspider
N,N'-1,4-Phenylenebis(2-butylcyclopropanecarboxamide)
CCCCC1CC1C(=O)Nc2ccc(cc2)NC(=O)C3CC3CCCC
InChI=1S/C22H32N2O2/c1-3-5-7-15-13-19(15)21(25)23-17-9-11-18(12-10-17)24-22(26)20-14-16(20)8-6-4-2/h9-12,15-16,19-20H,3-8,13-14H2,1-2H3,(H,23,25)(H,24,26)
ZFRQJCSUEYJJQM-UHFFFAOYSA-N
CSID:2108744, http://www.chemspider.com/Chemical-Structure.2108744.html (accessed 16:41, Apr 25, 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) = 5.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.85 (Adapted Stein & Brown method) Melting Pt (deg C): 241.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-012 (Modified Grain method) Subcooled liquid VP: 7.21E-010 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): 0.09698 log Kow used: 5.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010143 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.53E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.587E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.58 (KowWin est) Log Kaw used: -8.574 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.154 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2150 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8996 (weeks ) Biowin4 (Primary Survey Model) : 4.2824 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3242 Biowin6 (MITI Non-Linear Model): 0.0501 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4023 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): 9.61E-008 Pa (7.21E-010 mm Hg) Log Koa (Koawin est ): 14.154 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31.2 Octanol/air (Koa) model: 35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.5048 E-12 cm3/molecule-sec Half-Life = 0.690 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.278 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.571E+004 Log Koc: 4.933 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 = 3.597 (BCF = 3956) log Kow used: 5.58 (estimated) Volatilization from Water: Henry LC: 6.53E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.693E+007 hours (7.054E+005 days) Half-Life from Model Lake : 1.847E+008 hours (7.695E+006 days) Removal In Wastewater Treatment: Total removal: 89.21 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.46 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 0.355 16.6 1000 Water 9.9 360 1000 Soil 53.3 720 1000 Sediment 36.4 3.24e+003 0 Persistence Time: 933 hr
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