Found 181 results

Search term: MF = 'C_{24}H_{18}N_{2}'
ChemSpider 2D Image | MFCD00159461 | C24H18N2

MFCD00159461

  • Molecular FormulaC24H18N2
  • Average mass334.413 Da
  • Monoisotopic mass334.147003 Da
  • ChemSpider ID3659203

More details:

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

1-(4-Methylphenyl)-3,4-diphenyl-1H-pyrrol-2-carbonitril [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-3,4-diphenyl-1H-pyrrole-2-carbonitrile [ACD/IUPAC Name]
1-(4-Méthylphényl)-3,4-diphényl-1H-pyrrole-2-carbonitrile [French] [ACD/IUPAC Name]
102755-56-6 [RN]
1H-Pyrrole-2-carbonitrile, 1-(4-methylphenyl)-3,4-diphenyl- [ACD/Index Name]
2-CYANO-3,4-DIPHENYL-1-(P-TOLYL)PYRROLE
MFCD00159461
1-(4-methylphenyl)-3,4-diphenylpyrrole-2-carbonitrile
3,4-Diphenyl-1-(p-tolyl)-1H-pyrrole-2-carbonitrile

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

Density: 1.1±0.1 g/cm3
Boiling Point: 509.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.6±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 108.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 16485.26
ACD/KOC (pH 5.5): 36323.23
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16485.26
ACD/KOC (pH 7.4): 36323.23
Polar Surface Area: 29 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 42.6±7.0 dyne/cm
Molar Volume: 311.5±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-011  (Modified Grain method)
    Subcooled liquid VP: 7.05E-009 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):  0.01863
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00068493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.249E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -10.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2062
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2413  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0464
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5308
 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):  9.4E-007 Pa (7.05E-009 mm Hg)
  Log Koa (Koawin est  ): 16.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19 
       Octanol/air (Koa) model:  5.4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4371 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.942E+006
      Log Koc:  6.694 

 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 = 4.124 (BCF = 1.331e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.172E+008  hours   (2.155E+007 days)
    Half-Life from Model Lake : 5.643E+009  hours   (2.351E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       0.00142         7.91         1000       
   Water     2.57            900          1000       
   Soil      45              1.8e+003     1000       
   Sediment  52.4            8.1e+003     0          
     Persistence Time: 3.63e+003 hr

Click to predict properties on the Chemicalize site


Advertisement