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ChemSpider 2D Image | N-(4-Carbamoylphenyl)-9H-xanthene-9-carboxamide | C21H16N2O3

N-(4-Carbamoylphenyl)-9H-xanthene-9-carboxamide

  • Molecular FormulaC21H16N2O3
  • Average mass344.363 Da
  • Monoisotopic mass344.116089 Da
  • ChemSpider ID626754

More details:

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

9H-Xanthene-9-carboxamide, N-[4-(aminocarbonyl)phenyl]- [ACD/Index Name]
N-(4-Carbamoylphenyl)-9H-xanthen-9-carboxamid [German] [ACD/IUPAC Name]
N-(4-Carbamoylphenyl)-9H-xanthene-9-carboxamide [ACD/IUPAC Name]
N-(4-Carbamoylphényl)-9H-xanthène-9-carboxamide [French] [ACD/IUPAC Name]
349084-63-5 [RN]
9H-Xanthene-9-carboxylic acid (4-carbamoyl-phenyl)-amide
MFCD01835396
N-[4-(aminocarbonyl)phenyl]-9H-xanthene-9-carboxamide

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

BAS 02065141 [DBID]
ZINC00117323 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 610.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 322.9±31.5 °C
    Index of Refraction: 1.698
    Molar Refractivity: 98.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 285.95
    ACD/KOC (pH 5.5): 1994.43
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 285.79
    ACD/KOC (pH 7.4): 1993.28
    Polar Surface Area: 81 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 65.3±3.0 dyne/cm
    Molar Volume: 254.4±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-013  (Modified Grain method)
    Subcooled liquid VP: 6.81E-011 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):  0.5556
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81143 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.501E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -12.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1905
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1968  (months      )
   Biowin4 (Primary Survey Model) :   3.7703  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2250
   Biowin6 (MITI Non-Linear Model):   0.0680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3482
 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):  9.08E-009 Pa (6.81E-011 mm Hg)
  Log Koa (Koawin est  ): 16.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  330 
       Octanol/air (Koa) model:  6.97E+003 
   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 =  26.6159 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.822 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    :  3.559E+004
      Log Koc:  4.551 

 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 = 1.979 (BCF = 95.28)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.179E+011  hours   (1.741E+010 days)
    Half-Life from Model Lake : 4.559E+012  hours   (1.899E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.000291        9.65         1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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