ChemSpider 2D Image | N-{4-[Acetyl(methyl)amino]phenyl}-9H-xanthene-9-carboxamide | C23H20N2O3

N-{4-[Acetyl(methyl)amino]phenyl}-9H-xanthene-9-carboxamide

  • Molecular FormulaC23H20N2O3
  • Average mass372.417 Da
  • Monoisotopic mass372.147400 Da
  • ChemSpider ID974318

More details:

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

9H-Xanthene-9-carboxamide, N-[4-(acetylmethylamino)phenyl]- [ACD/Index Name]
N-{4-[Acetyl(methyl)amino]phenyl}-9H-xanthen-9-carboxamid [German] [ACD/IUPAC Name]
N-{4-[Acetyl(methyl)amino]phenyl}-9H-xanthene-9-carboxamide [ACD/IUPAC Name]
N-{4-[Acétyl(méthyl)amino]phényl}-9H-xanthène-9-carboxamide [French] [ACD/IUPAC Name]
349441-99-2 [RN]
9H-Xanthene-9-carboxylic acid [4-(acetyl-methyl-amino)-phenyl]-amide
MFCD02862380
N-[4-(N-METHYLACETAMIDO)PHENYL]-9H-XANTHENE-9-CARBOXAMIDE
N-[4-[acetyl(methyl)amino]phenyl]-9H-xanthene-9-carboxamide
N-methyl-N-[4-(xanthen-9-ylcarbonylamino)phenyl]acetamide

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

BAS 03033819 [DBID]
EU-0076357 [DBID]
ZINC00892841 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 595.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.8±30.1 °C
    Index of Refraction: 1.676
    Molar Refractivity: 108.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 405.65
    ACD/KOC (pH 5.5): 2561.61
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 405.58
    ACD/KOC (pH 7.4): 2561.16
    Polar Surface Area: 59 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 287.3±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.49E-013  (Modified Grain method)
    Subcooled liquid VP: 2.39E-010 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):  0.2591
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11313 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.606E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -11.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1771
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1348  (months      )
   Biowin4 (Primary Survey Model) :   3.7299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1423
   Biowin6 (MITI Non-Linear Model):   0.0327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5073
 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):  3.19E-008 Pa (2.39E-010 mm Hg)
  Log Koa (Koawin est  ): 14.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.1 
       Octanol/air (Koa) model:  188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4520 E-12 cm3/molecule-sec
      Half-Life =     0.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.276 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.996E+005
      Log Koc:  5.300 

 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 = 2.124 (BCF = 133.1)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.583E+009  hours   (3.16E+008 days)
    Half-Life from Model Lake : 8.273E+010  hours   (3.447E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.00435         12.6         1000       
   Water     8.99            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.19            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement