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N-[4-(1H-Imidazol-5-yl)phenyl]-N'-(2-methyl-2-propanyl)imidoformamide
CC(C)(C)/N=C/Nc1ccc(cc1)c2cnc[nH]2
InChI=1S/C14H18N4/c1-14(2,3)18-10-16-12-6-4-11(5-7-12)13-8-15-9-17-13/h4-10H,1-3H3,(H,15,17)(H,16,18)
KUEHILWIADUSSA-UHFFFAOYSA-N
CSID:118302, http://www.chemspider.com/Chemical-Structure.118302.html (accessed 02:54, 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) = 1.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.90 (Adapted Stein & Brown method) Melting Pt (deg C): 169.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-008 (Modified Grain method) Subcooled liquid VP: 6.21E-007 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): 536 log Kow used: 1.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 180.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.45E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.184E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.98 (KowWin est) Log Kaw used: -8.851 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.831 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2145 Biowin2 (Non-Linear Model) : 0.0169 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3166 (weeks-months) Biowin4 (Primary Survey Model) : 3.2363 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0990 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7531 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): 8.28E-005 Pa (6.21E-007 mm Hg) Log Koa (Koawin est ): 10.831 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0362 Octanol/air (Koa) model: 0.0166 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.567 Mackay model : 0.743 Octanol/air (Koa) model: 0.571 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.5592 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.151 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.655 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1998 Log Koc: 3.301 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 = 0.821 (BCF = 6.624) log Kow used: 1.98 (estimated) Volatilization from Water: Henry LC: 3.45E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.642E+007 hours (1.101E+006 days) Half-Life from Model Lake : 2.882E+008 hours (1.201E+007 days) Removal In Wastewater Treatment: Total removal: 2.23 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.13 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 0.000887 2.3 1000 Water 23.4 900 1000 Soil 76.5 1.8e+003 1000 Sediment 0.0884 8.1e+003 0 Persistence Time: 1.4e+003 hr
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