- 1 of 1 defined stereocentres
Methyl (6-{[4-(L-alanylamino)phenyl]sulfanyl}-1H-benzimidazol-2-yl)carbamate
C[C@@H](C(=O)Nc1ccc(cc1)Sc2ccc3c(c2)[nH]c(n3)NC(=O)OC)N
InChI=1S/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)/t10-/m0/s1
GAOHLWCIAJNSEE-JTQLQIEISA-N
CSID:9836493, http://www.chemspider.com/Chemical-Structure.9836493.html (accessed 03:04, Apr 20, 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) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.95 (Adapted Stein & Brown method) Melting Pt (deg C): 295.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.74E-016 (Modified Grain method) Subcooled liquid VP: 6.89E-013 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): 40.61 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 172.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.417E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -17.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.057 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0076 Biowin2 (Non-Linear Model) : 0.9126 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2709 (weeks-months) Biowin4 (Primary Survey Model) : 3.7340 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3104 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5475 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): 9.19E-011 Pa (6.89E-013 mm Hg) Log Koa (Koawin est ): 20.057 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.27E+004 Octanol/air (Koa) model: 2.8E+007 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 = 243.3404 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.527 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 : 6331 Log Koc: 3.801 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.616E-004 L/mol-sec Kb Half-Life at pH 8: 83.944 years Kb Half-Life at pH 7: 839.445 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.074 (BCF = 11.85) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 4.28E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.686E+016 hours (1.119E+015 days) Half-Life from Model Lake : 2.93E+017 hours (1.221E+016 days) Removal In Wastewater Treatment: Total removal: 2.64 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 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 1.06e-006 1.05 1000 Water 18.3 900 1000 Soil 81.6 1.8e+003 1000 Sediment 0.107 8.1e+003 0 Persistence Time: 1.57e+003 hr
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