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2-Amino-6-(4-bromophenyl)-5-methyl-4-[4-(2-methyl-2-propanyl)phenyl]nicotinonitrile
Cc1c(c(c(nc1c2ccc(cc2)Br)N)C#N)c3ccc(cc3)C(C)(C)C
InChI=1S/C23H22BrN3/c1-14-20(15-5-9-17(10-6-15)23(2,3)4)19(13-25)22(26)27-21(14)16-7-11-18(24)12-8-16/h5-12H,1-4H3,(H2,26,27)
GDJUQSGWKWHUNF-UHFFFAOYSA-N
CSID:2589895, http://www.chemspider.com/Chemical-Structure.2589895.html (accessed 04:40, Jul 6, 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) = 7.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.89 (Adapted Stein & Brown method) Melting Pt (deg C): 238.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.43E-012 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 0.0004874 log Kow used: 7.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.059255 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.162E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.50 (KowWin est) Log Kaw used: -11.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2265 Biowin2 (Non-Linear Model) : 0.0091 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4158 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6735 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3151 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5088 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): 1.45E-007 Pa (1.09E-009 mm Hg) Log Koa (Koawin est ): 18.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.6 Octanol/air (Koa) model: 1.18E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.2361 E-12 cm3/molecule-sec Half-Life = 0.751 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.016 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 : 7.705E+005 Log Koc: 5.887 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 = 4.123 (BCF = 1.326e+004) log Kow used: 7.50 (estimated) Volatilization from Water: Henry LC: 1.61E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.456E+009 hours (3.107E+008 days) Half-Life from Model Lake : 8.134E+010 hours (3.389E+009 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.000189 18 1000 Water 0.61 4.32e+003 1000 Soil 52.9 8.64e+003 1000 Sediment 46.5 3.89e+004 0 Persistence Time: 1.49e+004 hr
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