ChemSpider 2D Image | 1,7,10,17,23,26-Hexaazaoctacyclo[15.15.1.0~2,15~.0~3,8~.0~9,14~.0~18,31~.0~19,24~.0~25,30~]tritriaconta-2,4,6,8,10,12,14,18,20,22,24,26,28,30-tetradecaene | C27H18N6

1,7,10,17,23,26-Hexaazaoctacyclo[15.15.1.02,15.03,8.09,14.018,31.019,24.025,30]tritriaconta-2,4,6,8,10,12,14,18,20,22,24,26,28,30-tetradecaene

  • Molecular FormulaC27H18N6
  • Average mass426.472 Da
  • Monoisotopic mass426.159302 Da
  • ChemSpider ID9114072

More details:

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

1,7,10,17,23,26-Hexaazaoctacyclo[15.15.1.02,15.03,8.09,14.018,31.019,24.025,30]tritriaconta-2,4,6,8,10,12,14,18,20,22,24,26,28,30-tetradecaen [German] [ACD/IUPAC Name]
1,7,10,17,23,26-Hexaazaoctacyclo[15.15.1.02,15.03,8.09,14.018,31.019,24.025,30]tritriaconta-2,4,6,8,10,12,14,18,20,22,24,26,28,30-tetradecaene [ACD/IUPAC Name]
1,7,10,17,23,26-Hexaazaoctacyclo[15.15.1.02,15.03,8.09,14.018,31.019,24.025,30]tritriaconta-2,4,6,8,10,12,14,18,20,22,24,26,28,30-tétradécaène [French] [ACD/IUPAC Name]
10H,20H-9,19-Methano[1,5]diazocino[2,3-f:6,7-f']bis[1,10]phenanthroline [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.911
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 153.10
ACD/KOC (pH 5.5): 919.61
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 473.94
ACD/KOC (pH 7.4): 2846.79
Polar Surface Area: 58 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 104.9±5.0 dyne/cm
Molar Volume: 278.0±5.0 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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-015  (Modified Grain method)
    Subcooled liquid VP: 4.16E-012 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):  0.2051
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011383 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.658E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -19.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1340
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7471  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6564  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7194
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5935
 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):  5.55E-010 Pa (4.16E-012 mm Hg)
  Log Koa (Koawin est  ): 22.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41E+003 
       Octanol/air (Koa) model:  1.3E+010 
   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 = 175.3848 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.732 Hrs
   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    :  6.874E+008
      Log Koc:  8.837 

 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 = 1.914 (BCF = 82.02)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.07E+018  hours   (4.458E+016 days)
    Half-Life from Model Lake : 1.167E+019  hours   (4.864E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       8.98e-010       1.46         1000       
   Water     5.1             4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.408           3.89e+004    0          
     Persistence Time: 7.4e+003 hr

Click to predict properties on the Chemicalize site


Advertisement