Try beta.chemspider
N~2~-(6,8-Difluoro-1,2,3,4-tetrahydro-2-naphthalenyl)-N-(1-{1-[(2,2-dimethylpropyl)amino]-2-methyl-2-propanyl}-1H-imidazol-4-yl)norvalinamide
Fc1cc(F)cc3c1CC(NC(C(=O)Nc2ncn(c2)C(CNCC(C)(C)C)(C)C)CCC)CC3
InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)
VFCRKLWBYMDAED-UHFFFAOYSA-N
CSID:9845091, http://www.chemspider.com/Chemical-Structure.9845091.html (accessed 06:59, Jun 30, 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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.71 (Adapted Stein & Brown method) Melting Pt (deg C): 271.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-014 (Modified Grain method) Subcooled liquid VP: 1.56E-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): 0.01063 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.968 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.42E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.849E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (KowWin est) Log Kaw used: -12.518 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.248 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6644 Biowin2 (Non-Linear Model) : 0.0773 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6875 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1264 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1315 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2435 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): 2.08E-009 Pa (1.56E-011 mm Hg) Log Koa (Koawin est ): 18.248 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44E+003 Octanol/air (Koa) model: 4.35E+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 = 332.0777 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.191 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.759000 E-17 cm3/molecule-sec Half-Life = 0.083 Days (at 7E11 mol/cm3) Half-Life = 1.999 Hrs 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 : 1.157E+006 Log Koc: 6.063 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 = 3.713 (BCF = 5167) log Kow used: 5.73 (estimated) Volatilization from Water: Henry LC: 7.42E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.746E+011 hours (7.275E+009 days) Half-Life from Model Lake : 1.905E+012 hours (7.937E+010 days) Removal In Wastewater Treatment: Total removal: 90.58 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.82 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 0.000711 0.557 1000 Water 1.69 4.32e+003 1000 Soil 62.8 8.64e+003 1000 Sediment 35.5 3.89e+004 0 Persistence Time: 1.08e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight