ChemSpider 2D Image | 5-Amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-1H-imidazole-4-carboxamide | C9H14N4O4

5-Amino-1-(2-deoxy-β-D-erythro-pentofuranosyl)-1H-imidazole-4-carboxamide

  • Molecular FormulaC9H14N4O4
  • Average mass242.232 Da
  • Monoisotopic mass242.101501 Da
  • ChemSpider ID89027

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1H-Imidazole-4-carboxamide, 5-amino-1-(2-deoxy-β-D-erythro-pentofuranosyl)- [ACD/Index Name]
5-Amino-1-(2-deoxy-β-D-erythro-pentofuranosyl)-1H-imidazole-4-carboxamide [ACD/IUPAC Name]
5-Amino-1-(2-desoxy-β-D-erythro-pentofuranosyl)-1H-imidazol-4-carboxamid [German] [ACD/IUPAC Name]
5-Amino-1-(2-désoxy-β-D-érythro-pentofuranosyl)-1H-imidazole-4-carboxamide [French] [ACD/IUPAC Name]
37642-56-1 [RN]
5-Amino-1-(2'-deoxy-β-D-ribofuranosyl)imidazole-4-carboxamide
dZ Nucleoside

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

Density: 1.9±0.1 g/cm3
Boiling Point: 675.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.1±3.0 kJ/mol
Flash Point: 362.1±31.5 °C
Index of Refraction: 1.781
Molar Refractivity: 53.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -2.57
ACD/LogD (pH 5.5): -2.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.89
ACD/LogD (pH 7.4): -2.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.91
Polar Surface Area: 137 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 92.4±7.0 dyne/cm
Molar Volume: 127.9±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) =  -1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-014  (Modified Grain method)
    Subcooled liquid VP: 6.32E-012 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):  2.245e+004
       log Kow used: -1.46 (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:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.119E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.46  (KowWin est)
  Log Kaw used:  -21.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5787
   Biowin2 (Non-Linear Model)     :   0.3014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7860  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8445  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3989
   Biowin6 (MITI Non-Linear Model):   0.0752
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0724
 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):  8.43E-010 Pa (6.32E-012 mm Hg)
  Log Koa (Koawin est  ): 19.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.56E+003 
       Octanol/air (Koa) model:  8.79E+006 
   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 =  88.3191 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.453 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: -1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.845E+019  hours   (1.602E+018 days)
    Half-Life from Model Lake : 4.194E+020  hours   (1.748E+019 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       1.17e-010       2.91         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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