ChemSpider 2D Image | 2-[4-(4-Methoxyphenyl)-1H-pyrazol-1-yl]adenosine | C20H21N7O5

2-[4-(4-Methoxyphenyl)-1H-pyrazol-1-yl]adenosine

  • Molecular FormulaC20H21N7O5
  • Average mass439.425 Da
  • Monoisotopic mass439.160431 Da
  • ChemSpider ID7978986

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-[4-(4-Methoxyphenyl)-1H-pyrazol-1-yl]adenosin [German] [ACD/IUPAC Name]
2-[4-(4-Methoxyphenyl)-1H-pyrazol-1-yl]adenosine [ACD/IUPAC Name]
2-[4-(4-Méthoxyphényl)-1H-pyrazol-1-yl]adénosine [French] [ACD/IUPAC Name]
Adenosine, 2-[4-(4-methoxyphenyl)-1H-pyrazol-1-yl]- [ACD/Index Name]
(2R,3R,4S,5R)-2-{6-Amino-2-[4-(4-methoxy-phenyl)-pyrazol-1-yl]-purin-9-yl}-5-hydroxymethyl-tetrahydro-furan-3,4-diol
CHEMBL318928
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL318928/

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

Density: 1.7±0.1 g/cm3
Boiling Point: 872.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.9±3.0 kJ/mol
Flash Point: 481.7±37.1 °C
Index of Refraction: 1.811
Molar Refractivity: 109.2±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.16
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.45
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.45
Polar Surface Area: 167 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 79.4±7.0 dyne/cm
Molar Volume: 252.8±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) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  746.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-023  (Modified Grain method)
    Subcooled liquid VP: 7.31E-020 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):  154.9
       log Kow used: -0.30 (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 :   1.26E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.026E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -28.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5653
   Biowin2 (Non-Linear Model)     :   0.0490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0844
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3135
 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):  9.75E-018 Pa (7.31E-020 mm Hg)
  Log Koa (Koawin est  ): 27.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08E+011 
       Octanol/air (Koa) model:  2.39E+015 
   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 = 317.0966 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.286 Min
   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    :  10.5
      Log Koc:  1.021 

 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: -0.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.741E+026  hours   (4.059E+025 days)
    Half-Life from Model Lake : 1.063E+028  hours   (4.428E+026 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       5.83e-010       0.81         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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