- 2 of 2 defined stereocentres
(2R)-2-Amino-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl]-3-sulfanyl-1-propanone
c1ccc(cc1)c2cn3c(n2)[C@@H](N(CC3)C(=O)[C@H](CS)N)CC4CCCCC4
InChI=1S/C22H30N4OS/c23-18(15-28)22(27)26-12-11-25-14-19(17-9-5-2-6-10-17)24-21(25)20(26)13-16-7-3-1-4-8-16/h2,5-6,9-10,14,16,18,20,28H,1,3-4,7-8,11-13,15,23H2/t18-,20-/m0/s1
HVSILNVTAWKPSC-ICSRJNTNSA-N
CSID:9948599, http://www.chemspider.com/Chemical-Structure.9948599.html (accessed 11:20, Mar 29, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.29 (Adapted Stein & Brown method) Melting Pt (deg C): 258.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-013 (Modified Grain method) Subcooled liquid VP: 7.7E-011 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): 1.308 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.115 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiols(mercaptans) Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.79E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.540E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -13.557 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.517 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0499 Biowin2 (Non-Linear Model) : 0.9502 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3106 (weeks-months) Biowin4 (Primary Survey Model) : 3.5263 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0754 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7903 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): 1.03E-008 Pa (7.7E-011 mm Hg) Log Koa (Koawin est ): 17.517 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 292 Octanol/air (Koa) model: 8.07E+004 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 = 219.9339 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.584 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 : 5.529E+005 Log Koc: 5.743 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 = 2.346 (BCF = 221.8) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 6.79E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.721E+012 hours (7.173E+010 days) Half-Life from Model Lake : 1.878E+013 hours (7.825E+011 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 0.000101 1.17 1000 Water 11 900 1000 Soil 86.6 1.8e+003 1000 Sediment 2.36 8.1e+003 0 Persistence Time: 1.88e+003 hr
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