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Search term: MF = 'C_{22}H_{17}NO'
ChemSpider 2D Image | 4-Methyl-N-[4-(phenylethynyl)phenyl]benzamide | C22H17NO

4-Methyl-N-[4-(phenylethynyl)phenyl]benzamide

  • Molecular FormulaC22H17NO
  • Average mass311.376 Da
  • Monoisotopic mass311.131012 Da
  • ChemSpider ID4376028

More details:

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

439095-62-2 [RN]
4-methyl-N-[4-(2-phenylethynyl)phenyl]benzamide
4-Methyl-N-[4-(phenylethinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-Methyl-N-[4-(phenylethynyl)phenyl]benzamide [ACD/IUPAC Name]
4-Méthyl-N-[4-(phényléthynyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methyl-N-[4-(2-phenylethynyl)phenyl]- [ACD/Index Name]
1T-1161
4699-24-5 [RN]
4-methyl-N-[4-(2-phenylethynyl)phenyl]benzenecarboxamide
MFCD03012864 [MDL number]

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

ZINC04088350 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 426.0±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.1±3.0 kJ/mol
    Flash Point: 262.6±11.7 °C
    Index of Refraction: 1.657
    Molar Refractivity: 96.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 5.19
    ACD/BCF (pH 5.5): 5178.56
    ACD/KOC (pH 5.5): 15857.09
    ACD/LogD (pH 7.4): 5.19
    ACD/BCF (pH 7.4): 5178.55
    ACD/KOC (pH 7.4): 15857.05
    Polar Surface Area: 29 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 56.3±5.0 dyne/cm
    Molar Volume: 262.4±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-010  (Modified Grain method)
    Subcooled liquid VP: 1.95E-008 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):  0.3273
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018606 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.291E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -9.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9922
   Biowin2 (Non-Linear Model)     :   0.9748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0607
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1260
 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):  2.6E-006 Pa (1.95E-008 mm Hg)
  Log Koa (Koawin est  ): 14.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  78.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2915 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.267 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
      Half-Life =     2.653 Days (at 7E11 mol/cm3)
      Half-Life =     63.667 Hrs
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.402E+004
      Log Koc:  4.869 

 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 = 3.364 (BCF = 2312)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.076E+007  hours   (2.949E+006 days)
    Half-Life from Model Lake :  7.72E+008  hours   (3.217E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.005           5.92         1000       
   Water     6.74            900          1000       
   Soil      65.4            1.8e+003     1000       
   Sediment  27.9            8.1e+003     0          
     Persistence Time: 2.46e+003 hr

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