ChemSpider 2D Image | N-Allyl-N-phenyladenosine | C19H21N5O4

N-Allyl-N-phenyladenosine

  • Molecular FormulaC19H21N5O4
  • Average mass383.401 Da
  • Monoisotopic mass383.159363 Da
  • ChemSpider ID168687

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Adenosine, N-phenyl-N-2-propen-1-yl- [ACD/Index Name]
N-Allyl-N-phenyladenosin [German] [ACD/IUPAC Name]
N-Allyl-N-phenyladenosine [ACD/IUPAC Name]
N-Allyl-N-phényladénosine [French] [ACD/IUPAC Name]
(2R,3R,4S,5R)-2-(6-(Allyl(phenyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
71735-91-6 [RN]
Adenosine, N-phenyl-N-2-propenyl-
BM 11,189
N(6)-Phenyl-N(6)-allyladenosine
n-phenyl-n-prop-2-en-1-yladenosine

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

BM 11189 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 675.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 362.5±34.3 °C
Index of Refraction: 1.711
Molar Refractivity: 100.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.80
ACD/KOC (pH 5.5): 178.22
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.83
ACD/KOC (pH 7.4): 178.66
Polar Surface Area: 117 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 62.9±7.0 dyne/cm
Molar Volume: 257.5±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-018  (Modified Grain method)
    Subcooled liquid VP: 1.31E-015 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):  48.4
       log Kow used: 2.23 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.720E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -19.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6167
   Biowin2 (Non-Linear Model)     :   0.0504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5903  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3901  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1963
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5583
 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):  1.75E-013 Pa (1.31E-015 mm Hg)
  Log Koa (Koawin est  ): 21.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E+007 
       Octanol/air (Koa) model:  6.18E+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 = 419.9048 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.340 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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 = 0.366 (BCF = 2.325)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.948E+017  hours   (2.895E+016 days)
    Half-Life from Model Lake :  7.58E+018  hours   (3.158E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       1.88e-005       0.595        1000       
   Water     19.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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