Try beta.chemspider
2-(3-Butyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)-1-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]ethanone
CCCCn1c2ccccc2n(c1=N)CC(=O)c3cc(c(c(c3)C(C)(C)C)O)C(C)(C)C
InChI=1S/C27H37N3O2/c1-8-9-14-29-21-12-10-11-13-22(21)30(25(29)28)17-23(31)18-15-19(26(2,3)4)24(32)20(16-18)27(5,6)7/h10-13,15-16,28,32H,8-9,14,17H2,1-7H3
WWLIKMQMTCGMJV-UHFFFAOYSA-N
CSID:18300122, http://www.chemspider.com/Chemical-Structure.18300122.html (accessed 05:51, May 21, 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) = 7.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.47 (Adapted Stein & Brown method) Melting Pt (deg C): 234.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.5E-013 (Modified Grain method) Subcooled liquid VP: 1.73E-010 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): 0.001554 log Kow used: 7.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.027681 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.85E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.504E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.79 (KowWin est) Log Kaw used: -11.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4034 Biowin2 (Non-Linear Model) : 0.0131 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1445 (months ) Biowin4 (Primary Survey Model) : 3.1989 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0168 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4869 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): 2.31E-008 Pa (1.73E-010 mm Hg) Log Koa (Koawin est ): 19.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 130 Octanol/air (Koa) model: 6.32E+006 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 = 221.0715 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.581 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.004E+006 Log Koc: 6.002 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 = 2.438 (BCF = 274.2) log Kow used: 7.79 (estimated) Volatilization from Water: Henry LC: 5.85E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.089E+010 hours (8.704E+008 days) Half-Life from Model Lake : 2.279E+011 hours (9.495E+009 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.000936 1.16 1000 Water 1.19 1.44e+003 1000 Soil 41.3 2.88e+003 1000 Sediment 57.5 1.3e+004 0 Persistence Time: 6.06e+003 hr
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