Found 47 results

Search term: MF = 'C_{29}H_{26}N_{2}'
ChemSpider 2D Image | 5,13-Bis(4-methylphenyl)-1,9-diazatetracyclo[7.7.1.0~2,7~.0~10,15~]heptadeca-2,4,6,10,12,14-hexaene | C29H26N2

5,13-Bis(4-methylphenyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene

  • Molecular FormulaC29H26N2
  • Average mass402.530 Da
  • Monoisotopic mass402.209595 Da
  • ChemSpider ID9727936

More details:

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

5,13-Bis(4-methylphenyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen [German] [ACD/IUPAC Name]
5,13-Bis(4-methylphenyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene [ACD/IUPAC Name]
5,13-Bis(4-méthylphényl)-1,9-diazatétracyclo[7.7.1.02,7.010,15]heptadéca-2,4,6,10,12,14-hexaène [French] [ACD/IUPAC Name]
6H,12H-5,11-Methanodibenzo[b,f][1,5]diazocine, 2,8-bis(4-methylphenyl)- [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: 649.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 296.9±19.3 °C
Index of Refraction: 1.721
Molar Refractivity: 127.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.87
ACD/LogD (pH 5.5): 6.65
ACD/BCF (pH 5.5): 66229.30
ACD/KOC (pH 5.5): 97630.16
ACD/LogD (pH 7.4): 6.66
ACD/BCF (pH 7.4): 67785.78
ACD/KOC (pH 7.4): 99924.60
Polar Surface Area: 6 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 62.7±5.0 dyne/cm
Molar Volume: 322.9±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) =  7.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-012  (Modified Grain method)
    Subcooled liquid VP: 7.21E-010 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):  0.001363
       log Kow used: 7.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4346e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.271E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.42  (KowWin est)
  Log Kaw used:  -5.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2547
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6503  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5539  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5488
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5279
 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):  9.61E-008 Pa (7.21E-010 mm Hg)
  Log Koa (Koawin est  ): 13.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.2 
       Octanol/air (Koa) model:  5.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 298.4261 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.806 Min
   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    :  2.499E+007
      Log Koc:  7.398 

 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 = 4.236 (BCF = 1.722e+004)
       log Kow used: 7.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.864E+004  hours   (1610 days)
    Half-Life from Model Lake : 4.217E+005  hours   (1.757E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0037          0.86         1000       
   Water     0.781           4.32e+003    1000       
   Soil      40.2            8.64e+003    1000       
   Sediment  59.1            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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