ChemSpider 2D Image | (8Z,21Z)-8,9,21,22-Tetraazapentacyclo[21.3.1.1~3,7~.1~10,14~.1~16,20~]triaconta-1(27),3(30),4,6,8,10(29),11,13,16(28),17,19,21,23,25-tetradecaene | C26H20N4

(8Z,21Z)-8,9,21,22-Tetraazapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3(30),4,6,8,10(29),11,13,16(28),17,19,21,23,25-tetradecaene

  • Molecular FormulaC26H20N4
  • Average mass388.464 Da
  • Monoisotopic mass388.168793 Da
  • ChemSpider ID13137349

  • Double-bond stereo - Double-bond stereo

More details:

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

(8Z,21Z)-8,9,21,22-Tetraazapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3(30),4,6,8,10(29),11,13,16(28),17,19,21,23,25-tetradecaen [German] [ACD/IUPAC Name]
(8Z,21Z)-8,9,21,22-Tetraazapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3(30),4,6,8,10(29),11,13,16(28),17,19,21,23,25-tetradecaene [ACD/IUPAC Name]
(8Z,21Z)-8,9,21,22-Tétraazapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3(30),4,6,8,10(29),11,13,16(28),17,19,21,23,25-tétradécaène [French] [ACD/IUPAC Name]
8,9,21,22-Tetraazapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3,5,7(30),8,10,12,14(29),16,18,20(28),21,23,25-tetradecaene, (8Z,21Z)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 619.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 322.0±32.3 °C
Index of Refraction: 1.668
Molar Refractivity: 121.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.02
ACD/LogD (pH 5.5): 7.34
ACD/BCF (pH 5.5): 223128.77
ACD/KOC (pH 5.5): 234461.44
ACD/LogD (pH 7.4): 7.34
ACD/BCF (pH 7.4): 223128.77
ACD/KOC (pH 7.4): 234461.44
Polar Surface Area: 49 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 327.1±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) =  8.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-012  (Modified Grain method)
    Subcooled liquid VP: 1.47E-009 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):  5.592e-006
       log Kow used: 8.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9792e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-009  atm-m3/mole
   Group Method:   6.43E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.130E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.51  (KowWin est)
  Log Kaw used:  -7.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1883
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5903  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0446  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5152
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9344
 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):  1.96E-007 Pa (1.47E-009 mm Hg)
  Log Koa (Koawin est  ): 15.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.3 
       Octanol/air (Koa) model:  1.34E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6335 E-12 cm3/molecule-sec
      Half-Life =     1.899 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.731E+006
      Log Koc:  6.436 

 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 = 2.741 (BCF = 550.8)
       log Kow used: 8.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.795E+007  hours   (7.478E+005 days)
    Half-Life from Model Lake : 1.958E+008  hours   (8.158E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0253          45.6         1000       
   Water     0.622           4.32e+003    1000       
   Soil      49.9            8.64e+003    1000       
   Sediment  49.5            3.89e+004    0          
     Persistence Time: 1.38e+004 hr

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