ChemSpider 2D Image | 9-(beta-D-Arabinofuranosyl)-8-[(2E)-2-(4-ethoxybenzylidene)hydrazino]-9H-purin-6-amine | C19H23N7O5

9-(β-D-Arabinofuranosyl)-8-[(2E)-2-(4-ethoxybenzylidene)hydrazino]-9H-purin-6-amine

  • Molecular FormulaC19H23N7O5
  • Average mass429.430 Da
  • Monoisotopic mass429.176056 Da
  • ChemSpider ID17540121

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

9-(β-D-Arabinofuranosyl)-8-[(2E)-2-(4-ethoxybenzyliden)hydrazino]-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-(β-D-Arabinofuranosyl)-8-[(2E)-2-(4-ethoxybenzylidene)hydrazino]-9H-purin-6-amine [ACD/IUPAC Name]
9-(β-D-Arabinofuranosyl)-8-[(2E)-2-(4-éthoxybenzylidène)hydrazino]-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-β-D-arabinofuranosyl-8-[(2E)-2-[(4-ethoxyphenyl)methylene]hydrazinyl]- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 769.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.5±3.0 kJ/mol
Flash Point: 419.2±35.7 °C
Index of Refraction: 1.756
Molar Refractivity: 106.2±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.97
ACD/KOC (pH 5.5): 51.42
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.75
ACD/KOC (pH 7.4): 71.62
Polar Surface Area: 173 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 72.6±7.0 dyne/cm
Molar Volume: 259.2±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) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  706.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-021  (Modified Grain method)
    Subcooled liquid VP: 1.81E-018 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):  914.1
       log Kow used: 0.40 (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
       Hydrazines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.294E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -25.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5701
   Biowin2 (Non-Linear Model)     :   0.0560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5283  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1373
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5635
 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):  2.41E-016 Pa (1.81E-018 mm Hg)
  Log Koa (Koawin est  ): 25.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+010 
       Octanol/air (Koa) model:  2.26E+013 
   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 = 272.3546 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.276 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    :  54.73
      Log Koc:  1.738 

 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: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.819E+024  hours   (7.579E+022 days)
    Half-Life from Model Lake : 1.984E+025  hours   (8.268E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.08e-008       0.942        1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 995 hr

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