ChemSpider 2D Image | 17,24-Diaza-1,9-diazoniaheptacyclo[23.6.2.2~9,16~.2~19,22~.1~3,7~.0~10,15~.0~26,31~]octatriaconta-1(32),3(38),4,6,9,11,13,15,19,21,25(33),26,28,30,34,36-hexadecaene | C34H30N4

17,24-Diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9,11,13,15,19,21,25(33),26,28,30,34,36-hexadecaene

  • Molecular FormulaC34H30N4
  • Average mass494.628 Da
  • Monoisotopic mass494.245941 Da
  • ChemSpider ID571070
  • Charge - Charge

    Double-bond stereo - Double-bond stereo


More details:






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

17,24-Diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9,11,13,15,19,21,25(33),26,28,30,34,36-hexadecaen [German] [ACD/IUPAC Name]
17,24-Diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9,11,13,15,19,21,25(33),26,28,30,34,36-hexadecaene [ACD/IUPAC Name]
17,24-Diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9,11,13,15,19,21,25(33),26,28,30,34,36-hexadécaène [French] [ACD/IUPAC Name]
17,25-diazonia-2,9-diazaheptacyclo[23.6.2.24,7.210,17.119,23.011,16.026,31]octatriaconta-1(31),4,6,10(35),11,13,15,17(34),19,21,23(38),25,27,29,32,36-hexadecaene
17,25-diazonia-2,9-diazaheptacyclo[23.6.2.24,7.210,17.119,23.011,16.026,31]octatriaconta-1(32),4,6,10(35),11(16),12,14,17(34),19,21,23(38),25(33),26(31),27,29,36-hexadecaene
1l5,9l5,17,24-tetraazaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(31),3(38),4,6,9(37),10,12,14,16(36),19,21,25,27,29,32,34-hexadecaene-1,9-bis(ylium)
6,10-Diaza-3(1,3)8,(1,4)-dibenzena-1,5(1,4)-diquinolinacyclodecaphane
UCL1684
UCL-1684

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

C13783 [DBID]
UCL 1684 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
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: 32 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  833.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-021  (Modified Grain method)
    Subcooled liquid VP: 4.04E-017 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):  68.48
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.006215 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.499E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -21.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4321
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9956  (months      )
   Biowin4 (Primary Survey Model) :   3.0690  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9493
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4833
 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):  5.39E-015 Pa (4.04E-017 mm Hg)
  Log Koa (Koawin est  ): 22.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.57E+008 
       Octanol/air (Koa) model:  1.08E+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 = 362.4066 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.250 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  1E+010
      Log Koc:  10.246

 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: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.819E+020  hours   (7.578E+018 days)
    Half-Life from Model Lake : 1.984E+021  hours   (8.267E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       5.18e-006       0.524        1000       
   Water     41.8            1.44e+003    1000       
   Soil      58.1            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.32e+003 hr




                    

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