ChemSpider 2D Image | 3-(beta-D-Ribofuranosyl)-3H-imidazo[4,5-g]quinazolin-8-amine | C14H15N5O4

3-(β-D-Ribofuranosyl)-3H-imidazo[4,5-g]quinazolin-8-amine

  • Molecular FormulaC14H15N5O4
  • Average mass317.300 Da
  • Monoisotopic mass317.112396 Da
  • ChemSpider ID168421

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-(β-D-Ribofuranosyl)-3H-imidazo[4,5-g]chinazolin-8-amin [German] [ACD/IUPAC Name]
3-(β-D-Ribofuranosyl)-3H-imidazo[4,5-g]quinazolin-8-amine [ACD/IUPAC Name]
3-(β-D-Ribofuranosyl)-3H-imidazo[4,5-g]quinazolin-8-amine [French] [ACD/IUPAC Name]
3H-Imidazo[4,5-g]quinazolin-8-amine, 3-β-D-ribofuranosyl- [ACD/Index Name]
(2R,3R,4S,5R)-2-(8-aminoimidazo[4,5-g]quinazolin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
3H-Imidazo(4,5-g)quinazolin-8-amine, 3-β-D-ribofuranosyl-
60189-62-0 [RN]

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

NSC 287022 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 735.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.6±3.0 kJ/mol
Flash Point: 398.6±35.7 °C
Index of Refraction: 1.893
Molar Refractivity: 75.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.49
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.37
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.23
Polar Surface Area: 140 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 95.4±7.0 dyne/cm
Molar Volume: 164.0±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) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-017  (Modified Grain method)
    Subcooled liquid VP: 4.57E-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):  55.11
       log Kow used: -0.20 (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 :   1.09E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.485E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -21.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4916
   Biowin2 (Non-Linear Model)     :   0.0299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8343  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2274
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5014
 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):  6.09E-013 Pa (4.57E-015 mm Hg)
  Log Koa (Koawin est  ): 21.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.92E+006 
       Octanol/air (Koa) model:  3.48E+008 
   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 = 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: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.568E+019  hours   (3.987E+018 days)
    Half-Life from Model Lake : 1.044E+021  hours   (4.349E+019 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       9.07e-008       1.08         1000       
   Water     38.7            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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