ChemSpider 2D Image | Methyl 4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate | C13H16N4O6

Methyl 4-amino-7-(β-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

  • Molecular FormulaC13H16N4O6
  • Average mass324.289 Da
  • Monoisotopic mass324.106995 Da
  • ChemSpider ID10266487
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

4-Amino-7-(β-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
7H-Pyrrolo(2,3-d)pyrimidine-5-carboxylic acid, 4-amino-7-β-D-ribofuranosyl-, methyl ester
7H-Pyrrolo[2,3-d]pyrimidine-5-carboxylic acid, 4-amino-7-β-D-ribofuranosyl-, methyl ester
7H-Pyrrolo[2,3-d]pyrimidine-5-carboxylic acid, 4-amino-7-β-D-ribofuranosyl-, methyl ester [ACD/Index Name]
Methyl 4-amino-7-(β-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate [ACD/IUPAC Name]
Methyl-4-amino-7-(β-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-5-carboxylat [German] [ACD/IUPAC Name]
18440-68-1 [RN]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 680.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 365.5±31.5 °C
Index of Refraction: 1.773
Molar Refractivity: 72.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.15
ACD/LogD (pH 5.5): -0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.50
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.30
Polar Surface Area: 153 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 82.5±7.0 dyne/cm
Molar Volume: 174.6±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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-015  (Modified Grain method)
    Subcooled liquid VP: 8.75E-013 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):  3.667e+004
       log Kow used: -0.72 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.109E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -22.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6624
   Biowin2 (Non-Linear Model)     :   0.6225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9590  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8790  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5343
   Biowin6 (MITI Non-Linear Model):   0.0731
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7845
 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):  1.17E-010 Pa (8.75E-013 mm Hg)
  Log Koa (Koawin est  ): 21.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E+004 
       Octanol/air (Koa) model:  6.61E+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 = 238.5815 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]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.095E+020  hours   (2.539E+019 days)
    Half-Life from Model Lake : 6.649E+021  hours   (2.77E+020 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       6.33e-011       1.08         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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