- 1 of 1 defined stereocentres
N-[(2S)-1-Amino-3,3-dimethyl-1-oxo-2-butanyl]-3-(3-hydroxy-3-methylbutyl)-2-oxo-2,3-dihydro-1H-benzimidazole-1-carboxamide
CC(C)(C)[C@@H](C(=O)N)NC(=O)n1c2ccccc2n(c1=O)CCC(C)(C)O
InChI=1S/C19H28N4O4/c1-18(2,3)14(15(20)24)21-16(25)23-13-9-7-6-8-12(13)22(17(23)26)11-10-19(4,5)27/h6-9,14,27H,10-11H2,1-5H3,(H2,20,24)(H,21,25)/t14-/m1/s1
GGNIFXBIJCNXCT-CQSZACIVSA-N
CSID:21378519, http://www.chemspider.com/Chemical-Structure.21378519.html (accessed 03:34, Dec 1, 2023)
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) = 0.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.27 (Adapted Stein & Brown method) Melting Pt (deg C): 265.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-016 (Modified Grain method) Subcooled liquid VP: 6.02E-014 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): 107.4 log Kow used: 0.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 130.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.503E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.34 (KowWin est) Log Kaw used: -17.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.628 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4106 Biowin2 (Non-Linear Model) : 0.0434 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8888 (months ) Biowin4 (Primary Survey Model) : 3.2031 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0629 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2937 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): 8.03E-012 Pa (6.02E-014 mm Hg) Log Koa (Koawin est ): 17.628 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.74E+005 Octanol/air (Koa) model: 1.04E+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 = 27.5840 E-12 cm3/molecule-sec Half-Life = 0.388 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.653 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 94.87 Log Koc: 1.977 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 = 0.500 (BCF = 3.162) log Kow used: 0.34 (estimated) Volatilization from Water: Henry LC: 1.26E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.016E+015 hours (3.757E+014 days) Half-Life from Model Lake : 9.835E+016 hours (4.098E+015 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.87e-005 9.31 1000 Water 47.9 1.44e+003 1000 Soil 52 2.88e+003 1000 Sediment 0.0952 1.3e+004 0 Persistence Time: 1.2e+003 hr
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