Try beta.chemspider
- 3 of 3 defined stereocentres
5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanal
C1[C@H]2[C@@H]([C@@H](S1)CCCCC=O)NC(=O)N2
InChI=1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1
ARDNWGMSCXSPBF-CIUDSAMLSA-N
CSID:10015432, http://www.chemspider.com/Chemical-Structure.10015432.html (accessed 21:24, Apr 24, 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) = 0.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.63 (Adapted Stein & Brown method) Melting Pt (deg C): 151.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.47E-007 (Modified Grain method) Subcooled liquid VP: 1.85E-005 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): 1172 log Kow used: 0.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16582 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.427E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.13 (KowWin est) Log Kaw used: -12.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.375 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9235 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7170 (weeks-months) Biowin4 (Primary Survey Model) : 3.7150 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6990 Biowin6 (MITI Non-Linear Model): 0.5608 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0609 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): 0.00247 Pa (1.85E-005 mm Hg) Log Koa (Koawin est ): 12.375 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00122 Octanol/air (Koa) model: 0.582 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0421 Mackay model : 0.0887 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.8725 E-12 cm3/molecule-sec Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.041 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0654 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 137.8 Log Koc: 2.139 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: 0.13 (estimated) Volatilization from Water: Henry LC: 1.39E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.364E+010 hours (2.652E+009 days) Half-Life from Model Lake : 6.943E+011 hours (2.893E+010 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 2.03e-007 4.08 1000 Water 45.5 900 1000 Soil 54.4 1.8e+003 1000 Sediment 0.0886 8.1e+003 0 Persistence Time: 985 hr
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