Try beta.chemspider
- 2 of 2 defined stereocentres
(6S,8aS)-2-(Benzylsulfonyl)-N-(4-carbamimidoyl-2-methylbenzyl)-4-oxooctahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CC1=C(C=CC(=C1)C(=N)N)CNC(=O)[C@@H]2CC[C@@H]3N2C(=O)CN(C3)S(=O)(=O)CC4=CC=CC=C4
InChI=1S/C24H29N5O4S/c1-16-11-18(23(25)26)7-8-19(16)12-27-24(31)21-10-9-20-13-28(14-22(30)29(20)21)34(32,33)15-17-5-3-2-4-6-17/h2-8,11,20-21H,9-10,12-15H2,1H3,(H3,25,26)(H,27,31)/t20-,21-/m0/s1
IRKSGKUGDOLVOI-SFTDATJTSA-N
CSID:8520661, http://www.chemspider.com/Chemical-Structure.8520661.html (accessed 01:24, May 9, 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) = 0.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 746.19 (Adapted Stein & Brown method) Melting Pt (deg C): 327.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.61E-018 (Modified Grain method) Subcooled liquid VP: 9.52E-015 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): 37.63 log Kow used: 0.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6973.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.104E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.09 (KowWin est) Log Kaw used: -18.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.358 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1204 Biowin2 (Non-Linear Model) : 0.9802 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9692 (months ) Biowin4 (Primary Survey Model) : 3.4973 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3737 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6325 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): 1.27E-012 Pa (9.52E-015 mm Hg) Log Koa (Koawin est ): 18.358 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.36E+006 Octanol/air (Koa) model: 5.6E+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 = 95.6265 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.342 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 : 8.798E+005 Log Koc: 5.944 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: 0.09 (estimated) Volatilization from Water: Henry LC: 1.32E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.754E+016 hours (4.064E+015 days) Half-Life from Model Lake : 1.064E+018 hours (4.434E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 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 3.85e-005 2.69 1000 Water 48.6 1.44e+003 1000 Soil 51.3 2.88e+003 1000 Sediment 0.0956 1.3e+004 0 Persistence Time: 1.19e+003 hr
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