Try beta.chemspider
- 3 of 4 defined stereocentres
(3aS,4R,10aS)-2,6-Diamino-4-[(carbamoyloxy)methyl]-10,10-dihydroxy-3a,4,5,8,9,10-hexahydro-3H-pyrrolo[1,2-c]purin-7-ium-8-yl sulfate
[O-]S(=O)(=O)OC2\[N+]1=C(\N[C@@H](COC(=O)N)[C@@H]3NC(=N/[C@]13C(O)(O)C2)\N)N
InChI=1S/C10H17N7O8S/c11-6-15-5-3(2-24-8(13)18)14-7(12)17-4(25-26(21,22)23)1-9(19,20)10(5,17)16-6/h3-5,19-20H,1-2H2,(H8,11,12,13,14,15,16,18,21,22,23)/t3-,4?,5-,10-/m0/s1
MWKUPCDAWSOKGK-OYCRYRBUSA-N
CSID:9903682, http://www.chemspider.com/Chemical-Structure.9903682.html (accessed 14:04, May 5, 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) = -14.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 850.56 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-027 (Modified Grain method) Subcooled liquid VP: 1.44E-023 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): 1e+006 log Kow used: -14.20 (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: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-042 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.465E-033 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -14.20 (KowWin est) Log Kaw used: -40.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.892 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2705 Biowin2 (Non-Linear Model) : 0.0063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8523 (months ) Biowin4 (Primary Survey Model) : 3.1626 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2781 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2458 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): 1.92E-021 Pa (1.44E-023 mm Hg) Log Koa (Koawin est ): 25.892 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+015 Octanol/air (Koa) model: 1.91E+013 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 = 234.1351 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.548 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.602E-005 L/mol-sec Kb Half-Life at pH 8: 332.653 years Kb Half-Life at pH 7: 3326.534 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -14.20 (estimated) Volatilization from Water: Henry LC: 1.98E-042 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.887E+038 hours (2.453E+037 days) Half-Life from Model Lake : 6.422E+039 hours (2.676E+038 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 4.53e-018 1.1 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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