ChemSpider 2D Image | MFCD00066392 | C20H16N4

MFCD00066392

  • Molecular FormulaC20H16N4
  • Average mass312.368 Da
  • Monoisotopic mass312.137512 Da
  • ChemSpider ID191895

More details:

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

2,3,5,6-Tetraazabicyclo[2.1.1]hex-1-ene, 3,5,6-triphenyl- [ACD/Index Name]
3,5,6-TRIPHENYL-2,3,5,6-TETRAAZA-BICYCLO(2.1.1)HEX-1-ENE
3,5,6-Triphenyl-2,3,5,6-tetraazabicyclo[2.1.1]hex-1-en [German] [ACD/IUPAC Name]
3,5,6-Triphenyl-2,3,5,6-tetraazabicyclo[2.1.1]hex-1-ene [ACD/IUPAC Name]
3,5,6-Triphényl-2,3,5,6-tétraazabicyclo[2.1.1]hex-1-ène [French] [ACD/IUPAC Name]
MFCD00066392
101358-16-1 [RN]
2,3, {5,6-Tetraazabicyclo[2.1.1]hex-1-ene,} 3,5,6-triphenyl-
2,3, 5,6-Tetraazabicyclo[2.1.1]hex-1-ene, 3,5,6-triphenyl-
2,5,6-triphenyl-2,3,5,6-tetrazabicyclo[2.1.1]hex-3-ene
More...

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

AIDS123990 [DBID]
AIDS-123990 [DBID]
NSC5038 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 435.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.1±24.0 °C
Index of Refraction: 1.706
Molar Refractivity: 96.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 861.93
ACD/KOC (pH 5.5): 4160.58
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1041.26
ACD/KOC (pH 7.4): 5026.19
Polar Surface Area: 22 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 249.0±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 6.33E-007 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):  21.93
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1819 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.380E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -6.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9831
   Biowin2 (Non-Linear Model)     :   0.9815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5749  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0815
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0986
 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):  8.44E-005 Pa (6.33E-007 mm Hg)
  Log Koa (Koawin est  ): 9.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0355 
       Octanol/air (Koa) model:  0.00164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.562 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 378.9652 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.321 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.717E+005
      Log Koc:  5.570 

 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 = 1.712 (BCF = 51.56)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.103E+005  hours   (8764 days)
    Half-Life from Model Lake : 2.295E+006  hours   (9.561E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.0234          0.677        1000       
   Water     17.4            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.532           8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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