Try beta.chemspider
- 2 of 3 defined stereocentres
[(3aS,4R)-2,6-Diamino-10,10-dihydroxy-9,9-bis(sulfooxy)-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
C1C(C(C23N1C(=N[C@H]([C@@H]2NC(=N3)N)COC(=O)N)N)(O)O)(OS(=O)(=O)O)OS(=O)(=O)O
InChI=1S/C10H17N7O12S2/c11-5-15-4-3(1-27-7(13)18)14-6(12)17-2-8(28-30(21,22)23,29-31(24,25)26)10(19,20)9(4,17)16-5/h3-4,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23)(H,24,25,26)/t3-,4-,9?/m0/s1
BLVHVLVATWRIQR-RQGHCTOOSA-N
CSID:169466, http://www.chemspider.com/Chemical-Structure.169466.html (accessed 01:38, Jul 27, 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) = -10.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 832.97 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-026 (Modified Grain method) Subcooled liquid VP: 6.18E-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: -10.30 (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 : 2.10E-043 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.824E-033 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -10.30 (KowWin est) Log Kaw used: -41.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 30.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0413 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4302 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8721 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4964 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1817 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): 8.24E-021 Pa (6.18E-023 mm Hg) Log Koa (Koawin est ): 30.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.64E+014 Octanol/air (Koa) model: 1.43E+018 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 = 147.0164 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.873 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 : 20.09 Log Koc: 1.303 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: -10.30 (estimated) Volatilization from Water: Henry LC: 2.1E-043 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.18E+039 hours (2.575E+038 days) Half-Life from Model Lake : 6.742E+040 hours (2.809E+039 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 8.66e-020 1.75 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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