ChemSpider 2D Image | 7-(beta-D-Ribofuranosyl)pyrrolo(2,3-d)pyrimidine | C11H13N3O4

7-(β-D-Ribofuranosyl)pyrrolo(2,3-d)pyrimidine

  • Molecular FormulaC11H13N3O4
  • Average mass251.239 Da
  • Monoisotopic mass251.090607 Da
  • ChemSpider ID87763

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

7-(β-D-Ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
7-(β-D-Ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine [ACD/IUPAC Name]
7-(β-D-Ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
7-(β-D-Ribofuranosyl)pyrrolo(2,3-d)pyrimidine
7-(β-D-Ribofuranosyl)pyrrolo[2,3-d]pyrimidine
7H-Pyrrolo[2,3-d]pyrimidine, 7-β-D-ribofuranosyl- [ACD/Index Name]
7H-Pyrrolo[2,3-d]pyrimidine, 7-β-D-ribofuranosyl-
16754-83-9 [RN]
7-(??-d-ribofuranosyl)pyrrolo[2,3-d]pyrimidine
7-Deazanebularin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS212126 [DBID]
AIDS-212126 [DBID]
NSC 107519 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 567.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 296.7±30.1 °C
Index of Refraction: 1.775
Molar Refractivity: 59.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.37
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.76
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.28
Polar Surface Area: 101 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 78.2±7.0 dyne/cm
Molar Volume: 142.8±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) =  -0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-011  (Modified Grain method)
    Subcooled liquid VP: 9.18E-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):  8.383e+004
       log Kow used: -0.65 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.019E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.65  (KowWin est)
  Log Kaw used:  -16.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7568
   Biowin2 (Non-Linear Model)     :   0.3464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1152  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8639  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5816
   Biowin6 (MITI Non-Linear Model):   0.1931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7792
 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):  1.22E-007 Pa (9.18E-010 mm Hg)
  Log Koa (Koawin est  ): 15.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.5 
       Octanol/air (Koa) model:  1.77E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.3639 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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: -0.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.219E+015  hours   (5.081E+013 days)
    Half-Life from Model Lake :  1.33E+016  hours   (5.543E+014 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       2.18e-008       1.33         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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