ChemSpider 2D Image | 1-(beta-D-Ribofuranosyl)-1H-imidazol-5-amine | C8H13N3O4

1-(β-D-Ribofuranosyl)-1H-imidazol-5-amine

  • Molecular FormulaC8H13N3O4
  • Average mass215.206 Da
  • Monoisotopic mass215.090607 Da
  • ChemSpider ID395505
  • 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-imidazol-5-amin [German] [ACD/IUPAC Name]
1-(β-D-Ribofuranosyl)-1H-imidazol-5-amine [ACD/IUPAC Name]
1-(β-D-Ribofuranosyl)-1H-imidazol-5-amine [French] [ACD/IUPAC Name]
1H-Imidazol-5-amine, 1-β-D-ribofuranosyl- [ACD/Index Name]
(2R,3R,4S,5R)-2-(5-amino-1H-imidazol-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
5-AMINOIMIDAZOLE RIBONUCLEOSIDE
AIS
MFCD18800579

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

Density: 1.9±0.1 g/cm3
Boiling Point: 645.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 344.1±31.5 °C
Index of Refraction: 1.757
Molar Refractivity: 47.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -3.38
ACD/LogD (pH 5.5): -2.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.75
Polar Surface Area: 114 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 86.6±7.0 dyne/cm
Molar Volume: 115.0±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) =  -1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.71E-012  (Modified Grain method)
    Subcooled liquid VP: 5.46E-010 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):  7.133e+005
       log Kow used: -1.51 (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 :   2.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.855E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.51  (KowWin est)
  Log Kaw used:  -16.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5402
   Biowin2 (Non-Linear Model)     :   0.1161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0599  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8075  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5147
   Biowin6 (MITI Non-Linear Model):   0.1351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6922
 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):  7.28E-008 Pa (5.46E-010 mm Hg)
  Log Koa (Koawin est  ): 14.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.2 
       Octanol/air (Koa) model:  88.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.3639 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 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: -1.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.09E+014  hours   (1.704E+013 days)
    Half-Life from Model Lake : 4.462E+015  hours   (1.859E+014 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       1.03e-007       1.08         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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