ChemSpider 2D Image | 1-[(2xi)-beta-D-threo-Pentofuranosyl]-1H-1,2,4-triazole-3-carboxamide | C8H12N4O5

1-[(2ξ)-β-D-threo-Pentofuranosyl]-1H-1,2,4-triazole-3-carboxamide

  • Molecular FormulaC8H12N4O5
  • Average mass244.205 Da
  • Monoisotopic mass244.080765 Da
  • ChemSpider ID5145981
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide
1-[(2ξ)-β-D-threo-Pentofuranosyl]-1H-1,2,4-triazol-3-carboxamid [German] [ACD/IUPAC Name]
1-[(2ξ)-β-D-threo-Pentofuranosyl]-1H-1,2,4-triazole-3-carboxamide [ACD/IUPAC Name]
1-[(2ξ)-β-D-thréo-Pentofuranosyl]-1H-1,2,4-triazole-3-carboxamide [French] [ACD/IUPAC Name]
1H-1,2,4-Triazole-3-carboxamide, 1-[(2ξ)-β-D-threo-pentofuranosyl]- [ACD/Index Name]
[36791-04-5]
1-b-D-Ribofuranosyl-1H-1,2,4-triazole-3-carboxamide
36791-04-5 [RN]
KS-1104
MFCD00058564 [MDL number]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Prestwick0_000993 [DBID]
Prestwick1_000993 [DBID]
SPBio_002976 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 2.1±0.1 g/cm3
    Boiling Point: 639.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.3±3.0 kJ/mol
    Flash Point: 340.7±34.3 °C
    Index of Refraction: 1.823
    Molar Refractivity: 51.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: -2.26
    ACD/LogD (pH 5.5): -2.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.78
    ACD/LogD (pH 7.4): -2.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.78
    Polar Surface Area: 144 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 106.8±7.0 dyne/cm
    Molar Volume: 117.1±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  -2.03
        Log Kow (Exper. database match) =  -1.85
           Exper. Ref:  BioByte (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  489.15  (Adapted Stein & Brown method)
        Melting Pt (deg C):  207.53  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.1E-013  (Modified Grain method)
        Subcooled liquid VP: 4.39E-011 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):  4.74e+004
           log Kow used: -1.85 (expkow database)
           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:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.96E-022  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.457E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.85  (exp database)
      Log Kaw used:  -19.390  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.540
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9703
       Biowin2 (Non-Linear Model)     :   0.8963
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0765  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0794  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7045
       Biowin6 (MITI Non-Linear Model):   0.3315
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4976
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  5.85E-009 Pa (4.39E-011 mm Hg)
      Log Koa (Koawin est  ): 17.540
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  513 
           Octanol/air (Koa) model:  8.51E+004 
       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 =  40.4550 E-12 cm3/molecule-sec
          Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.173 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]:
        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: -1.85 (expkow database)
    
     Volatilization from Water:
        Henry LC:  9.96E-022 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.186E+017  hours   (3.828E+016 days)
        Half-Life from Model Lake : 1.002E+019  hours   (4.176E+017 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       6.49e-010       6.35         1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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