Try beta.chemspider
- 3 of 3 defined stereocentres
5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanehydrazide
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NN)NC(=O)N2
InChI=1S/C10H18N4O2S/c11-14-8(15)4-2-1-3-7-9-6(5-17-7)12-10(16)13-9/h6-7,9H,1-5,11H2,(H,14,15)(H2,12,13,16)/t6-,7-,9-/m0/s1
KOZWHQPRAOJMBN-ZKWXMUAHSA-N
CSID:75684, http://www.chemspider.com/Chemical-Structure.75684.html (accessed 02:15, Apr 30, 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) = -1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.22 (Adapted Stein & Brown method) Melting Pt (deg C): 204.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.11E-010 (Modified Grain method) Subcooled liquid VP: 7.27E-008 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): 1.161e+004 log Kow used: -1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.54E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.667E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.23 (KowWin est) Log Kaw used: -18.409 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6246 Biowin2 (Non-Linear Model) : 0.3408 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6283 (weeks-months) Biowin4 (Primary Survey Model) : 3.4750 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1747 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9384 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): 9.69E-006 Pa (7.27E-008 mm Hg) Log Koa (Koawin est ): 17.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.309 Octanol/air (Koa) model: 3.71E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.918 Mackay model : 0.961 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.6126 E-12 cm3/molecule-sec Half-Life = 0.225 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.696 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1007 Log Koc: 3.003 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: -1.23 (estimated) Volatilization from Water: Henry LC: 9.54E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.864E+016 hours (4.11E+015 days) Half-Life from Model Lake : 1.076E+018 hours (4.484E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.34e-012 5.39 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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