ChemSpider 2D Image | 3-{4-[5-(Adamantan-1-yl)-1H-1,2,3-triazol-1-yl]phenyl}-2-quinoxalinecarbonitrile | C27H24N6

3-{4-[5-(Adamantan-1-yl)-1H-1,2,3-triazol-1-yl]phenyl}-2-quinoxalinecarbonitrile

  • Molecular FormulaC27H24N6
  • Average mass432.520 Da
  • Monoisotopic mass432.206238 Da
  • ChemSpider ID2781396

More details:

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

2-Quinoxalinecarbonitrile, 3-[4-(5-tricyclo[3.3.1.13,7]dec-1-yl-1H-1,2,3-triazol-1-yl)phenyl]- [ACD/Index Name]
3-{4-[5-(Adamantan-1-yl)-1H-1,2,3-triazol-1-yl]phenyl}-2-chinoxalincarbonitril [German] [ACD/IUPAC Name]
3-{4-[5-(Adamantan-1-yl)-1H-1,2,3-triazol-1-yl]phenyl}-2-quinoxalinecarbonitrile [ACD/IUPAC Name]
3-{4-[5-(Adamantan-1-yl)-1H-1,2,3-triazol-1-yl]phényl}-2-quinoxalinecarbonitrile [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 668.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 358.1±34.3 °C
Index of Refraction: 1.800
Molar Refractivity: 127.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2751.16
ACD/KOC (pH 5.5): 10083.24
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2751.16
ACD/KOC (pH 7.4): 10083.25
Polar Surface Area: 80 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 64.9±7.0 dyne/cm
Molar Volume: 299.0±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-014  (Modified Grain method)
    Subcooled liquid VP: 2.26E-011 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):  0.01217
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.240E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -13.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6647
   Biowin2 (Non-Linear Model)     :   0.4471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9488  (months      )
   Biowin4 (Primary Survey Model) :   3.0051  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2057
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9587
 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):  3.01E-009 Pa (2.26E-011 mm Hg)
  Log Koa (Koawin est  ): 19.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  996 
       Octanol/air (Koa) model:  1.39E+007 
   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 =  21.9999 E-12 cm3/molecule-sec
      Half-Life =     0.486 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.834 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    :  3.567E+007
      Log Koc:  7.552 

 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 = 3.748 (BCF = 5592)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.683E+012  hours   (1.951E+011 days)
    Half-Life from Model Lake : 5.109E+013  hours   (2.129E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       5.39e-005       11.7         1000       
   Water     3.01            1.44e+003    1000       
   Soil      54.4            2.88e+003    1000       
   Sediment  42.6            1.3e+004     0          
     Persistence Time: 4.83e+003 hr

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