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ChemSpider 2D Image | 2-Methoxy-N-[4-(2-oxo-2H-chromen-3-yl)phenyl]benzamide | C23H17NO4

2-Methoxy-N-[4-(2-oxo-2H-chromen-3-yl)phenyl]benzamide

  • Molecular FormulaC23H17NO4
  • Average mass371.385 Da
  • Monoisotopic mass371.115753 Da
  • ChemSpider ID1152667

More details:






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

2-Methoxy-N-[4-(2-oxo-2H-chromen-3-yl)phenyl]benzamid [German] [ACD/IUPAC Name]
2-Methoxy-N-[4-(2-oxo-2H-chromen-3-yl)phenyl]benzamide [ACD/IUPAC Name]
2-Méthoxy-N-[4-(2-oxo-2H-chromén-3-yl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-methoxy-N-[4-(2-oxo-2H-1-benzopyran-3-yl)phenyl]- [ACD/Index Name]
2-Methoxy-N-[4-(2-oxo-2H-chromen-3-yl)-phenyl]-benzamide
2-METHOXY-N-[4-(2-OXOCHROMEN-3-YL)PHENYL]BENZAMIDE

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

BIM-0009296.P001 [DBID]
CBMicro_009325 [DBID]
ZINC01228972 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 523.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.4±30.1 °C
Index of Refraction: 1.671
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 683.78
ACD/KOC (pH 5.5): 3722.49
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 683.78
ACD/KOC (pH 7.4): 3722.48
Polar Surface Area: 65 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 282.1±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-013  (Modified Grain method)
    Subcooled liquid VP: 8.87E-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):  1.552
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.998E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -12.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0870
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4063  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8234  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3780
   Biowin6 (MITI Non-Linear Model):   0.1139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6802
 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):  1.18E-008 Pa (8.87E-011 mm Hg)
  Log Koa (Koawin est  ): 16.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  254 
       Octanol/air (Koa) model:  1.65E+004 
   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 =  64.4116 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.993 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  8984
      Log Koc:  3.953 

 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 = 2.430 (BCF = 269)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.706E+011  hours   (1.127E+010 days)
    Half-Life from Model Lake : 2.952E+012  hours   (1.23E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.000521        0.857        1000       
   Water     10.9            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  2.97            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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