ChemSpider 2D Image | 1,6,8,11,13,15,20,23,26-Nonaazapentacyclo[17.5.2.0~6,10~.0~9,14~.0~22,25~]hexacosa-7,10,12,14,19,21,23,25-octaen-21-amine | C17H20N10

1,6,8,11,13,15,20,23,26-Nonaazapentacyclo[17.5.2.06,10.09,14.022,25]hexacosa-7,10,12,14,19,21,23,25-octaen-21-amine

  • Molecular FormulaC17H20N10
  • Average mass364.408 Da
  • Monoisotopic mass364.187256 Da
  • ChemSpider ID112745
  • Double-bond stereo - Double-bond stereo


More details:






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

1,6,8,11,13,15,20,23,26-Nonaazapentacyclo[17.5.2.06,10.09,14.022,25]hexacosa-7,10,12,14,19,21,23,25-octaen-21-amin [German] [ACD/IUPAC Name]
1,6,8,11,13,15,20,23,26-Nonaazapentacyclo[17.5.2.06,10.09,14.022,25]hexacosa-7,10,12,14,19,21,23,25-octaen-21-amine [ACD/IUPAC Name]
1,6,8,11,13,15,20,23,26-Nonaazapentacyclo[17.5.2.06,10.09,14.022,25]hexacosa-7,10,12,14,19,21,23,25-octaén-21-amine [French] [ACD/IUPAC Name]
(2,9)(6,9)-Purinophane
1,6,8,11,13,15,20,23,26-nonaazapentacyclo[17.5.2.06,10.09,14.022,25]hexacosa-7,10,12,14,19,21,23,25-octaen-21-amine(non-preferred name)
23,12-(Nitrilometheno)-7,11-metheno-2,20-(nitrilometheno)imidazo(1,5-l)(1,3,5,7,12,14)hexaazacyclooctadecin-21-amine, 3,4,5,6,13,14,15,16-octahydro-, (OC-6-63)-
97961-51-8 [RN]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 536.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.3±32.9 °C
Index of Refraction: 1.892
Molar Refractivity: 99.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: -0.44
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 122 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 83.9±7.0 dyne/cm
Molar Volume: 214.9±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-013  (Modified Grain method)
    Subcooled liquid VP: 6.58E-011 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):  1.928
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3374.3 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 :   4.11E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.377E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -18.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3950
   Biowin2 (Non-Linear Model)     :   0.0294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1841  (months      )
   Biowin4 (Primary Survey Model) :   3.1451  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4215
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2607
 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):  8.77E-009 Pa (6.58E-011 mm Hg)
  Log Koa (Koawin est  ): 21.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  342 
       Octanol/air (Koa) model:  7.33E+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 = 299.7349 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.693 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    :  2.448E+005
      Log Koc:  5.389 

 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 = 1.382 (BCF = 24.12)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.719E+017  hours   (1.133E+016 days)
    Half-Life from Model Lake : 2.967E+018  hours   (1.236E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       5.38e-010       0.856        1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.162           1.3e+004     0          
     Persistence Time: 2.52e+003 hr




                    

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