ChemSpider 2D Image | 2'-Deoxy-8-[(3-methyl-3H-imidazo[4,5-f]quinolin-2-yl)amino]guanosine | C21H21N9O4

2'-Deoxy-8-[(3-methyl-3H-imidazo[4,5-f]quinolin-2-yl)amino]guanosine

  • Molecular FormulaC21H21N9O4
  • Average mass463.449 Da
  • Monoisotopic mass463.171661 Da
  • ChemSpider ID115677

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2'-Deoxy-8-[(3-methyl-3H-imidazo[4,5-f]quinolin-2-yl)amino]guanosine [ACD/IUPAC Name]
2'-Desoxy-8-[(3-methyl-3H-imidazo[4,5-f]chinolin-2-yl)amino]guanosin [German] [ACD/IUPAC Name]
2'-Désoxy-8-[(3-méthyl-3H-imidazo[4,5-f]quinoléin-2-yl)amino]guanosine [French] [ACD/IUPAC Name]
Guanosine, 2'-deoxy-8-[(3-methyl-3H-imidazo[4,5-f]quinolin-2-yl)amino]- [ACD/Index Name]
115747-35-8 [RN]
2-Amino-9-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-8-((3-methyl-3H-imidazo[4,5-f]quinolin-2-yl)amino)-1H-purin-6(9H)-one
Guanosine, 2'-deoxy-8-((3-methyl-3H-imidazo(4,5-f)quinolin-2-yl)amino)-
N-(Deoxyguanosin-8-yl)-2-amino-3-methylimidazolo(4,5-f)quinoline
N-(Deoxyguanosin-8-yl)-IQ

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

Density: 1.9±0.1 g/cm3
Boiling Point: 904.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.7±3.0 kJ/mol
Flash Point: 500.8±37.1 °C
Index of Refraction: 1.932
Molar Refractivity: 115.9±0.5 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.77
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.78
Polar Surface Area: 178 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 94.8±7.0 dyne/cm
Molar Volume: 243.3±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) =  -1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  863.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-027  (Modified Grain method)
    Subcooled liquid VP: 4.49E-023 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):  2289
       log Kow used: -1.62 (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
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.78E-033  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.334E-030 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.62  (KowWin est)
  Log Kaw used:  -30.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2633
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3513  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3526
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0341
 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):  5.99E-021 Pa (4.49E-023 mm Hg)
  Log Koa (Koawin est  ): 28.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E+014 
       Octanol/air (Koa) model:  1.85E+016 
   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 = 261.0815 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.497 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1024
      Log Koc:  3.010 

 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: -1.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.78E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.62E+029  hours   (6.75E+027 days)
    Half-Life from Model Lake : 1.767E+030  hours   (7.364E+028 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       6.87e-009       0.977        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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