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6-[(2-Aminocyclohexyl)amino]-2-[(3-chlorophenyl)amino]nicotinamide
C1CCC(C(C1)N)NC2=NC(=C(C=C2)C(=O)N)NC3=CC(=CC=C3)Cl
InChI=1S/C18H22ClN5O/c19-11-4-3-5-12(10-11)22-18-13(17(21)25)8-9-16(24-18)23-15-7-2-1-6-14(15)20/h3-5,8-10,14-15H,1-2,6-7,20H2,(H2,21,25)(H2,22,23,24)
MMFBBQQGBVPLQQ-UHFFFAOYSA-N
CSID:8104433, http://www.chemspider.com/Chemical-Structure.8104433.html (accessed 23:21, Jun 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.80 (Adapted Stein & Brown method) Melting Pt (deg C): 236.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.78E-012 (Modified Grain method) Subcooled liquid VP: 1.31E-009 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): 5.523 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8115e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.08E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.813E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -20.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.105 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1357 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6835 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1764 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3881 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8451 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): 1.75E-007 Pa (1.31E-009 mm Hg) Log Koa (Koawin est ): 24.105 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.2 Octanol/air (Koa) model: 3.13E+011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 283.2437 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.189 Min 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 : 2490 Log Koc: 3.396 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 = 1.996 (BCF = 99.1) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 6.08E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.827E+019 hours (7.611E+017 days) Half-Life from Model Lake : 1.993E+020 hours (8.303E+018 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 1.17e-013 0.906 1000 Water 4.81 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.523 3.89e+004 0 Persistence Time: 7.58e+003 hr
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