ChemSpider 2D Image | 1-?-D-ribofuranosyl-1H-1,2,4-triazole-5-carboxamide | C8H12N4O5

1-?-D-ribofuranosyl-1H-1,2,4-triazole-5-carboxamide

  • Molecular FormulaC8H12N4O5
  • Average mass244.205 Da
  • Monoisotopic mass244.080765 Da
  • ChemSpider ID10571379

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-(β-D-Ribofuranosyl)-1H-1,2,4-triazol-5-carboxamid [German] [ACD/IUPAC Name]
1-(β-D-Ribofuranosyl)-1H-1,2,4-triazole-5-carboxamide [ACD/IUPAC Name]
1-(β-D-Ribofuranosyl)-1H-1,2,4-triazole-5-carboxamide [French] [ACD/IUPAC Name]
1-?-D-ribofuranosyl-1H-1,2,4-triazole-5-carboxamide
1H-1,2,4-Triazole-5-carboxamide, 1-β-D-ribofuranosyl- [ACD/Index Name]
39030-43-8 [RN]
1-β-D-Ribofuranosyl-1H-1,2,4-triazole-5-carboxamide
1-β-D-RIBOFURANOSYL-1H-1,2,4-TRIAZOLE-5-CARBOXAMIDE
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-1,2,4-triazole-3-carboxamide
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
More...

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

M521CC48D7 [DBID]
UNII:M521CC48D7 [DBID]
UNII-M521CC48D7 [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

 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):  6.718e+004
       log Kow used: -2.03 (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:
       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]:  2.439E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.03  (KowWin est)
  Log Kaw used:  -19.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.360
      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  ): 17.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  513 
       Octanol/air (Koa) model:  5.62E+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: -2.03 (estimated)

 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

Click to predict properties on the Chemicalize site


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