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Search term: MF = 'C_{23}H_{21}NO_{2}'
ChemSpider 2D Image | N-(2-Ethyl-6-methylphenyl)-9H-xanthene-9-carboxamide | C23H21NO2

N-(2-Ethyl-6-methylphenyl)-9H-xanthene-9-carboxamide

  • Molecular FormulaC23H21NO2
  • Average mass343.418 Da
  • Monoisotopic mass343.157227 Da
  • ChemSpider ID626712

More details:

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

9H-Xanthene-9-carboxamide, N-(2-ethyl-6-methylphenyl)- [ACD/Index Name]
N-(2-Ethyl-6-methylphenyl)-9H-xanthen-9-carboxamid [German] [ACD/IUPAC Name]
N-(2-Ethyl-6-methylphenyl)-9H-xanthene-9-carboxamide [ACD/IUPAC Name]
N-(2-Éthyl-6-méthylphényl)-9H-xanthène-9-carboxamide [French] [ACD/IUPAC Name]
349401-06-5 [RN]
9H-Xanthene-9-carboxylic acid (2-ethyl-6-methyl-phenyl)-amide
AC1LEU9I
AGN-PC-0JVE63
AKOS001101716
MCULE-4704261350
More...

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

ZINC00117239 [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: 515.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.5±30.1 °C
    Index of Refraction: 1.647
    Molar Refractivity: 103.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 5.12
    ACD/BCF (pH 5.5): 4597.50
    ACD/KOC (pH 5.5): 14561.52
    ACD/LogD (pH 7.4): 5.12
    ACD/BCF (pH 7.4): 4597.45
    ACD/KOC (pH 7.4): 14561.37
    Polar Surface Area: 38 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 284.8±3.0 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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-011  (Modified Grain method)
    Subcooled liquid VP: 6.48E-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):  0.01925
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0022565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.120E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -9.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0901
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1034  (months      )
   Biowin4 (Primary Survey Model) :   3.4292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0791
   Biowin6 (MITI Non-Linear Model):   0.0325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2580
 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):  8.64E-007 Pa (6.48E-009 mm Hg)
  Log Koa (Koawin est  ): 14.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47 
       Octanol/air (Koa) model:  147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0783 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.032E+005
      Log Koc:  5.780 

 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 = 3.301 (BCF = 1999)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.68E+008  hours   (6.998E+006 days)
    Half-Life from Model Lake : 1.832E+009  hours   (7.634E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.00452         7.76         1000       
   Water     5.41            1.44e+003    1000       
   Soil      69.3            2.88e+003    1000       
   Sediment  25.3            1.3e+004     0          
     Persistence Time: 3.71e+003 hr

    Click to predict properties on the Chemicalize site


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