ChemSpider 2D Image | 2-Phenylaminoadenosine | C16H18N6O4

2-Phenylaminoadenosine

  • Molecular FormulaC16H18N6O4
  • Average mass358.352 Da
  • Monoisotopic mass358.138947 Da
  • ChemSpider ID1528

More details:






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

2-Phenylaminoadenosine
2-(6-Amino-2-anilino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydro-3,4-furandiol
2-(6-Amino-2-anilino-9H-purin-9-yl)-5-(hydroxyméthyl)tétrahydro-3,4-furanediol
53296-10-9 [RN]
9H-Purine-2,6-diamine, 9-pentofuranosyl-N2-phenyl- [ACD/Index Name]
9-Pentofuranosyl-N2-phenyl-9H-purin-2,6-diamin [German] [ACD/IUPAC Name]
9-Pentofuranosyl-N2-phenyl-9H-purine-2,6-diamine [ACD/IUPAC Name]
9-Pentofuranosyl-N2-phényl-9H-purine-2,6-diamine [French] [ACD/IUPAC Name]
(3r,4s,5r)-2-(6-amino-2-anilino-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
2-(6-Amino-2-phenylamino-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
More...

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

2-(6-Amino-2-phenylamino-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol(CV-1808) [DBID]
CHEMBANK907455 [DBID]
CV 1808 [DBID]
CV-1808 [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: 766.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.0±3.0 kJ/mol
Flash Point: 417.1±35.7 °C
Index of Refraction: 1.829
Molar Refractivity: 88.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -1.13
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 38.69
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.26
ACD/KOC (pH 7.4): 41.15
Polar Surface Area: 152 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 84.8±7.0 dyne/cm
Molar Volume: 200.8±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-019  (Modified Grain method)
    Subcooled liquid VP: 2.91E-016 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):  1200
       log Kow used: 0.78 (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 :   7.70E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.764E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -20.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3664
   Biowin2 (Non-Linear Model)     :   0.0152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6306  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0360
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2509
 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):  3.88E-014 Pa (2.91E-016 mm Hg)
  Log Koa (Koawin est  ): 21.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E+007 
       Octanol/air (Koa) model:  4.7E+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 = 384.9186 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.007 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
      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: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.439E+019  hours   (5.998E+017 days)
    Half-Life from Model Lake :  1.57E+020  hours   (6.543E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       6.25e-006       0.667        1000       
   Water     42.7            900          1000       
   Soil      57.2            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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