ChemSpider 2D Image | 5-Amino-1-[5-(benzylamino)-5-deoxy-beta-D-ribofuranosyl]-1H-imidazole-4-carboxamide | C16H21N5O4

5-Amino-1-[5-(benzylamino)-5-deoxy-β-D-ribofuranosyl]-1H-imidazole-4-carboxamide

  • Molecular FormulaC16H21N5O4
  • Average mass347.369 Da
  • Monoisotopic mass347.159363 Da
  • ChemSpider ID144165

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

142344-87-4 [RN]
1H-Imidazole-4-carboxamide, 5-amino-1-[5-deoxy-5-[(phenylmethyl)amino]-β-D-ribofuranosyl]- [ACD/Index Name]
5-Amino-1-[5-(benzylamino)-5-deoxy-β-D-ribofuranosyl]-1H-imidazole-4-carboxamide [ACD/IUPAC Name]
5-Amino-1-[5-(benzylamino)-5-desoxy-β-D-ribofuranosyl]-1H-imidazol-4-carboxamid [German] [ACD/IUPAC Name]
5-Amino-1-[5-(benzylamino)-5-désoxy-β-D-ribofuranosyl]-1H-imidazole-4-carboxamide [French] [ACD/IUPAC Name]
1H-Imidazole-4-carboxamide, 5-amino-1-(5-deoxy-5-((phenylmethyl)amino)-β-D-ribofuranosyl)-
5-Amino-1-[(2R,3R,4S,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxamide
5-Amino-1-β-D-(5'-benzylamino-5'-deoxyribofuranosyl)imidazole-4-carboxamide
gp531
MFCD00910974

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

UK37HM0CDG [DBID]
GP 531 [DBID]
GP-531 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 703.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 108.0±3.0 kJ/mol
    Flash Point: 379.0±32.9 °C
    Index of Refraction: 1.730
    Molar Refractivity: 86.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 7
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 0.09
    ACD/LogD (pH 5.5): -3.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.90
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 149 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 72.3±7.0 dyne/cm
    Molar Volume: 216.7±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) =  -1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-018  (Modified Grain method)
    Subcooled liquid VP: 1.59E-015 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):  2346
       log Kow used: -1.02 (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:
       Aliphatic Amines
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.949E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.02  (KowWin est)
  Log Kaw used:  -25.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8106
   Biowin2 (Non-Linear Model)     :   0.6400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6001  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0975
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0020
 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):  2.12E-013 Pa (1.59E-015 mm Hg)
  Log Koa (Koawin est  ): 24.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+007 
       Octanol/air (Koa) model:  1.33E+012 
   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 = 177.1836 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 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: -1.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.532E+024  hours   (1.055E+023 days)
    Half-Life from Model Lake : 2.762E+025  hours   (1.151E+024 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       6.66e-012       1.45         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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