ChemSpider 2D Image | 8-[(2E)-2-(4-Ethoxy-3-methoxybenzylidene)hydrazino]-9-pentofuranosyl-9H-purin-6-amine | C20H25N7O6

8-[(2E)-2-(4-Ethoxy-3-methoxybenzylidene)hydrazino]-9-pentofuranosyl-9H-purin-6-amine

  • Molecular FormulaC20H25N7O6
  • Average mass459.456 Da
  • Monoisotopic mass459.186646 Da
  • ChemSpider ID7896186

  • Double-bond stereo - Double-bond stereo

More details:

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

8-[(2E)-2-(4-Ethoxy-3-methoxybenzyliden)hydrazino]-9-pentofuranosyl-9H-purin-6-amin [German] [ACD/IUPAC Name]
8-[(2E)-2-(4-Ethoxy-3-methoxybenzylidene)hydrazino]-9-pentofuranosyl-9H-purin-6-amine [ACD/IUPAC Name]
8-[(2E)-2-(4-Éthoxy-3-méthoxybenzylidène)hydrazino]-9-pentofuranosyl-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 8-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylene]hydrazinyl]-9-pentofuranosyl- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 781.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.2±3.0 kJ/mol
Flash Point: 426.3±35.7 °C
Index of Refraction: 1.729
Molar Refractivity: 112.0±0.5 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.68
ACD/KOC (pH 5.5): 46.25
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.28
ACD/KOC (pH 7.4): 62.67
Polar Surface Area: 182 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 68.1±7.0 dyne/cm
Molar Volume: 280.9±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  730.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-022  (Modified Grain method)
    Subcooled liquid VP: 2.69E-019 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):  68.23
       log Kow used: -0.04 (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 :   3.94E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -26.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6877
   Biowin2 (Non-Linear Model)     :   0.2685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2354
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7573
 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):  3.59E-017 Pa (2.69E-019 mm Hg)
  Log Koa (Koawin est  ): 26.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E+010 
       Octanol/air (Koa) model:  1.39E+014 
   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 = 291.4375 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.425 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    :  39.77
      Log Koc:  1.600 

 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: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.185E+025  hours   (1.327E+024 days)
    Half-Life from Model Lake : 3.475E+026  hours   (1.448E+025 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       4.71e-009       0.881        1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 981 hr

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