ChemSpider 2D Image | 4-(1H-Phenanthro[9,10-d]imidazol-2-yl)nicotinonitrile | C21H12N4

4-(1H-Phenanthro[9,10-d]imidazol-2-yl)nicotinonitrile

  • Molecular FormulaC21H12N4
  • Average mass320.347 Da
  • Monoisotopic mass320.106201 Da
  • ChemSpider ID20562537

More details:

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

3-Pyridinecarbonitrile, 4-(1H-phenanthro[9,10-d]imidazol-2-yl)- [ACD/Index Name]
4-(1H-Phenanthro[9,10-d]imidazol-2-yl)nicotinonitril [German] [ACD/IUPAC Name]
4-(1H-Phenanthro[9,10-d]imidazol-2-yl)nicotinonitrile [ACD/IUPAC Name]
4-(1H-Phénanthro[9,10-d]imidazol-2-yl)nicotinonitrile [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: 675.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 191.2±19.5 °C
Index of Refraction: 1.818
Molar Refractivity: 98.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 442.66
ACD/KOC (pH 5.5): 2726.57
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 436.42
ACD/KOC (pH 7.4): 2688.11
Polar Surface Area: 65 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 88.1±5.0 dyne/cm
Molar Volume: 226.0±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-014  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  0.2672
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-015  atm-m3/mole
   Group Method:   2.94E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.748E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -12.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0902
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3953  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5994  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1124
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4274
 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):  2.07E-009 Pa (1.55E-011 mm Hg)
  Log Koa (Koawin est  ): 16.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E+003 
       Octanol/air (Koa) model:  9.08E+003 
   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 =  35.9528 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.570 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    :  3.24E+005
      Log Koc:  5.511 

 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 = 2.156 (BCF = 143.2)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.091E+011  hours   (1.288E+010 days)
    Half-Life from Model Lake : 3.372E+012  hours   (1.405E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.000636        7.14         1000       
   Water     4.43            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.866           3.89e+004    0          
     Persistence Time: 7.79e+003 hr

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