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Search term: MF = 'C_{24}H_{19}NO_{2}'
ChemSpider 2D Image | MFCD00021087 | C24H19NO2

MFCD00021087

  • Molecular FormulaC24H19NO2
  • Average mass353.413 Da
  • Monoisotopic mass353.141571 Da
  • ChemSpider ID3099008

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-(9-Anthrylméthylène)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(1E)-9-anthracenylmethylene]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[(E)-(9-anthrylmethylene)amino]benzoate [ACD/IUPAC Name]
Ethyl 4-{[(E)-9-anthrylmethylene]amino}benzoate
Ethyl-4-[(E)-(9-anthrylmethylen)amino]benzoat [German] [ACD/IUPAC Name]
MFCD00021087
(E)-ethyl 4-((anthracen-9-ylmethylene)amino)benzoate
198705-38-3 [RN]
4-[(Anthracen-9-ylmethylene)-amino]-benzoic acid ethyl ester
ethyl 4-((1E)-2-(9-anthryl)-1-azavinyl)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02163907 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 567.5±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 238.5±19.8 °C
    Index of Refraction: 1.608
    Molar Refractivity: 108.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.24
    ACD/LogD (pH 5.5): 6.27
    ACD/BCF (pH 5.5): 34245.81
    ACD/KOC (pH 5.5): 61279.86
    ACD/LogD (pH 7.4): 6.27
    ACD/BCF (pH 7.4): 34283.62
    ACD/KOC (pH 7.4): 61347.52
    Polar Surface Area: 39 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 42.8±7.0 dyne/cm
    Molar Volume: 312.3±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-010  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  0.004366
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017389 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.749E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -6.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7535
   Biowin2 (Non-Linear Model)     :   0.8879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5584  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1513
   Biowin6 (MITI Non-Linear Model):   0.0494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2532
 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):  3.29E-006 Pa (2.47E-008 mm Hg)
  Log Koa (Koawin est  ): 12.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  0.568 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.9837 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.313E+006
      Log Koc:  6.364 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.823E-004  L/mol-sec
  Kb Half-Life at pH 8:      32.188  years  
  Kb Half-Life at pH 7:     321.879  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.827 (BCF = 6720)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.372E+005  hours   (5718 days)
    Half-Life from Model Lake : 1.497E+006  hours   (6.239E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.044           2.59         1000       
   Water     4.54            900          1000       
   Soil      39.4            1.8e+003     1000       
   Sediment  56              8.1e+003     0          
     Persistence Time: 2.42e+003 hr

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