ChemSpider 2D Image | 2'-Deoxy-8-(2-pyrenylamino)adenosine | C26H22N6O3

2'-Deoxy-8-(2-pyrenylamino)adenosine

  • Molecular FormulaC26H22N6O3
  • Average mass466.491 Da
  • Monoisotopic mass466.175354 Da
  • ChemSpider ID19981239
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

2'-Deoxy-8-(2-pyrenylamino)adenosine [ACD/IUPAC Name]
2'-Desoxy-8-(2-pyrenylamino)adenosin [German] [ACD/IUPAC Name]
2'-Désoxy-8-(2-pyrénylamino)adénosine [French] [ACD/IUPAC Name]
Adenosine, 2'-deoxy-8-(2-pyrenylamino)- [ACD/Index Name]
(2R,3S,5R)-5-(6-Amino-8-(pyren-2-ylamino)-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
134249-05-1 [RN]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 842.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.3±3.0 kJ/mol
Flash Point: 463.5±37.1 °C
Index of Refraction: 1.862
Molar Refractivity: 125.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 205.82
ACD/KOC (pH 5.5): 1482.41
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 254.60
ACD/KOC (pH 7.4): 1833.76
Polar Surface Area: 131 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 77.2±7.0 dyne/cm
Molar Volume: 278.5±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  792.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-024  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.0295
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3943.1 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 :   9.14E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.285E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -25.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6292
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4103  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5048  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4787
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6412
 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):  1.69E-018 Pa (1.27E-020 mm Hg)
  Log Koa (Koawin est  ): 29.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+012 
       Octanol/air (Koa) model:  8.09E+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 = 232.5537 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 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    :  3046
      Log Koc:  3.484 

 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 = 1.796 (BCF = 62.47)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  9.14E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.384E+024  hours   (5.765E+022 days)
    Half-Life from Model Lake : 1.509E+025  hours   (6.289E+023 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       3.36e-007       1.1          1000       
   Water     3.96            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.15            3.89e+004    0          
     Persistence Time: 8.19e+003 hr




                    

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