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N-[1-(Cyclohexylcarbamoyl)cyclohexyl]-N-(2-thienylmethyl)-2-pyridinecarboxamide
c1ccnc(c1)C(=O)N(Cc2cccs2)C3(CCCCC3)C(=O)NC4CCCCC4
InChI=1S/C24H31N3O2S/c28-22(21-13-5-8-16-25-21)27(18-20-12-9-17-30-20)24(14-6-2-7-15-24)23(29)26-19-10-3-1-4-11-19/h5,8-9,12-13,16-17,19H,1-4,6-7,10-11,14-15,18H2,(H,26,29)
FIFDVZFCMSONTO-UHFFFAOYSA-N
CSID:4405896, http://www.chemspider.com/Chemical-Structure.4405896.html (accessed 08:07, Apr 27, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.03 (Adapted Stein & Brown method) Melting Pt (deg C): 264.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.37E-014 (Modified Grain method) Subcooled liquid VP: 3.57E-011 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): 0.2123 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 162.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.208E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -12.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.738 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6267 Biowin2 (Non-Linear Model) : 0.2663 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7240 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4724 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0551 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8289 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): 4.76E-009 Pa (3.57E-011 mm Hg) Log Koa (Koawin est ): 16.738 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 630 Octanol/air (Koa) model: 1.34E+004 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 = 80.6461 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.592 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 : 4.508E+004 Log Koc: 4.654 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 = 2.906 (BCF = 805.9) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 2.14E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.644E+010 hours (2.352E+009 days) Half-Life from Model Lake : 6.157E+011 hours (2.566E+010 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 0.00142 3.18 1000 Water 3.47 4.32e+003 1000 Soil 88.4 8.64e+003 1000 Sediment 8.11 3.89e+004 0 Persistence Time: 8.51e+003 hr
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