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

N-Mesityl-9H-xanthene-9-carboxamide

  • Molecular FormulaC23H21NO2
  • Average mass343.418 Da
  • Monoisotopic mass343.157227 Da
  • ChemSpider ID658554

More details:

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

9H-Xanthene-9-carboxamide, N-(2,4,6-trimethylphenyl)- [ACD/Index Name]
N-(2,4,6-trimethylphenyl)-9H-xanthene-9-carboxamide
N-Mesityl-9H-xanthen-9-carboxamid [German] [ACD/IUPAC Name]
N-Mesityl-9H-xanthene-9-carboxamide [ACD/IUPAC Name]
N-Mésityl-9H-xanthène-9-carboxamide [French] [ACD/IUPAC Name]
349145-68-2 [RN]
9H-Xanthene-9-carboxylic acid (2,4,6-trimethyl-phenyl)-amide
AC1LFFU5
AGN-PC-0JVX7U
CHEMBL1483758
More...

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

AK-968/12713237 [DBID]
EU-0083284 [DBID]
MLS000588868 [DBID]
SMR000212530 [DBID]
ZINC00204912 [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: 500.2±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.3±29.8 °C
    Index of Refraction: 1.649
    Molar Refractivity: 103.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.49
    ACD/LogD (pH 5.5): 5.30
    ACD/BCF (pH 5.5): 6226.52
    ACD/KOC (pH 5.5): 18089.67
    ACD/LogD (pH 7.4): 5.30
    ACD/BCF (pH 7.4): 6229.58
    ACD/KOC (pH 7.4): 18098.57
    Polar Surface Area: 38 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 284.5±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.68  (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):  0.01723
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023179 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.251E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -9.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1448
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0285  (months      )
   Biowin4 (Primary Survey Model) :   3.3607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2091
   Biowin6 (MITI Non-Linear Model):   0.0576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7048
 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  ): 14.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47 
       Octanol/air (Koa) model:  199 
   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 =  31.8528 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.030 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    :  5.056E+005
      Log Koc:  5.704 

 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 = 3.344 (BCF = 2209)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.02E+008  hours   (8.419E+006 days)
    Half-Life from Model Lake : 2.204E+009  hours   (9.184E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.00372         8.06         1000       
   Water     5.17            1.44e+003    1000       
   Soil      67.9            2.88e+003    1000       
   Sediment  26.9            1.3e+004     0          
     Persistence Time: 3.8e+003 hr

    Click to predict properties on the Chemicalize site


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