ChemSpider 2D Image | 5-(5-Deoxy-beta-D-ribofuranosyl)-4-hydroxy-1H-pyrazole-3-carboxamide | C9H13N3O5

5-(5-Deoxy-β-D-ribofuranosyl)-4-hydroxy-1H-pyrazole-3-carboxamide

  • Molecular FormulaC9H13N3O5
  • Average mass243.217 Da
  • Monoisotopic mass243.085999 Da
  • ChemSpider ID20129115

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S)-1,4-Anhydro-1-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-5-deoxy-D-ribitol [ACD/IUPAC Name]
(1S)-1,4-Anhydro-1-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-5-desoxy-D-ribitol [German] [ACD/IUPAC Name]
(1S)-1,4-Anhydro-1-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-5-désoxy-D-ribitol [French] [ACD/IUPAC Name]
1H-Pyrazole-3-carboxamide, 5-(5-deoxy-β-D-ribofuranosyl)-4-hydroxy-
5-((2S,3R,4S,5R)-3,4-Dihydroxy-5-methyl-tetrahydro-furan-2-yl)-4-hydroxy-2H-pyrazole-3-carboxylic acid amide
5-(5-Deoxy-β-D-ribofuranosyl)-4-hydroxy-1H-pyrazole-3-carboxamide
D-Ribitol, 1-C-[5-(aminocarbonyl)-4-hydroxy-1H-pyrazol-3-yl]-1,4-anhydro-5-deoxy-, (1S)- [ACD/Index Name]
143645-19-6 [RN]
5/'-deoxypyrazofurin
5'-Deoxypyrazofurin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.0 g/cm3
Boiling Point: 506.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 81.8±0.0 kJ/mol
Flash Point: 260.3±0.0 °C
Index of Refraction: 1.685
Molar Refractivity: 55.7±0.0 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.39
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.33
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.44
Polar Surface Area: 142 Å2
Polarizability: 22.1±0.0 10-24cm3
Surface Tension: 92.1±0.0 dyne/cm
Molar Volume: 146.6±0.0 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) =  -2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-013  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  2.596e+005
       log Kow used: -2.71 (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:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.751E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.71  (KowWin est)
  Log Kaw used:  -22.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9278
   Biowin2 (Non-Linear Model)     :   0.8766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9751  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9911  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5312
   Biowin6 (MITI Non-Linear Model):   0.2097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4291
 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):  2.32E-009 Pa (1.74E-011 mm Hg)
  Log Koa (Koawin est  ): 20.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+003 
       Octanol/air (Koa) model:  3.3E+007 
   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 =  70.3676 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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: -2.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.579E+021  hours   (1.075E+020 days)
    Half-Life from Model Lake : 2.814E+022  hours   (1.172E+021 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       6.17e-013       3.65         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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