ChemSpider 2D Image | 5-Amino-1-(5-amino-5-deoxy-beta-D-ribofuranosyl)-N-(4-chlorobenzyl)-1H-imidazole-4-carboxamide | C16H20ClN5O4

5-Amino-1-(5-amino-5-deoxy-β-D-ribofuranosyl)-N-(4-chlorobenzyl)-1H-imidazole-4-carboxamide

  • Molecular FormulaC16H20ClN5O4
  • Average mass381.814 Da
  • Monoisotopic mass381.120392 Da
  • ChemSpider ID166944
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1H-Imidazole-4-carboxamide, 5-amino-1-(5-amino-5-deoxy-β-D-ribofuranosyl)-N-[(4-chlorophenyl)methyl]- [ACD/Index Name]
5-Amino-1-(5-amino-5-deoxy-β-D-ribofuranosyl)-N-(4-chlorobenzyl)-1H-imidazole-4-carboxamide [ACD/IUPAC Name]
5-Amino-1-(5-amino-5-desoxy-β-D-ribofuranosyl)-N-(4-chlorbenzyl)-1H-imidazol-4-carboxamid [German] [ACD/IUPAC Name]
5-Amino-1-(5-amino-5-désoxy-β-D-ribofuranosyl)-N-(4-chlorobenzyl)-1H-imidazole-4-carboxamide [French] [ACD/IUPAC Name]
142344-38-5 [RN]
5-Amino-1-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-N-[(4-chlorophenyl)methyl]imidazole-4-carboxamide
5-Amino-5-deoxy-β-D-ribofuranosylimidazole 4N-((4-chlorophenyl)methyl)carboxamide
GP 1-468
GP-1-468

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

Density: 1.7±0.1 g/cm3
Boiling Point: 785.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.9±3.0 kJ/mol
Flash Point: 429.1±32.9 °C
Index of Refraction: 1.739
Molar Refractivity: 91.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.70
ACD/LogD (pH 5.5): -3.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 73.1±7.0 dyne/cm
Molar Volume: 226.0±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) =  -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-019  (Modified Grain method)
    Subcooled liquid VP: 2.51E-016 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):  407.5
       log Kow used: -0.38 (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 :   3.20E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.551E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (KowWin est)
  Log Kaw used:  -25.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4837
   Biowin2 (Non-Linear Model)     :   0.0235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2953  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0070
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5270
 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):  3.35E-014 Pa (2.51E-016 mm Hg)
  Log Koa (Koawin est  ): 25.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E+007 
       Octanol/air (Koa) model:  7.82E+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 = 130.6528 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.982 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: -0.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.575E+024  hours   (1.49E+023 days)
    Half-Life from Model Lake :   3.9E+025  hours   (1.625E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.36e-011       1.96         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr




                    

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