ChemSpider 2D Image | 3,4,5-Triethoxy-N-(2-oxo-2H-chromen-6-yl)benzamide | C22H23NO6

3,4,5-Triethoxy-N-(2-oxo-2H-chromen-6-yl)benzamide

  • Molecular FormulaC22H23NO6
  • Average mass397.421 Da
  • Monoisotopic mass397.152527 Da
  • ChemSpider ID930915

More details:

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

3,4,5-Triethoxy-N-(2-oxo-2H-chromen-6-yl)benzamid [German] [ACD/IUPAC Name]
3,4,5-Triethoxy-N-(2-oxo-2H-chromen-6-yl)benzamide [ACD/IUPAC Name]
3,4,5-Triéthoxy-N-(2-oxo-2H-chromén-6-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-triethoxy-N-(2-oxo-2H-1-benzopyran-6-yl)- [ACD/Index Name]
3,4,5-Triethoxy-N-(2-oxo-2H-chromen-6-yl)-benzamide
3,4,5-triethoxy-N-(2-oxochromen-6-yl)benzamide
797777-93-6 [RN]

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

BAS 08207981 [DBID]
ZINC00812111 [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: 528.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.3±30.1 °C
    Index of Refraction: 1.598
    Molar Refractivity: 108.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 142.29
    ACD/KOC (pH 5.5): 1210.20
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 142.28
    ACD/KOC (pH 7.4): 1210.12
    Polar Surface Area: 83 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 317.5±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-013  (Modified Grain method)
    Subcooled liquid VP: 9.44E-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):  5.831
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.457E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -13.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3384
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2325  (months      )
   Biowin4 (Primary Survey Model) :   3.9401  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7888
   Biowin6 (MITI Non-Linear Model):   0.5883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1892
 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):  1.26E-008 Pa (9.44E-011 mm Hg)
  Log Koa (Koawin est  ): 16.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  238 
       Octanol/air (Koa) model:  1.25E+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 = 124.8434 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.028 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  3324
      Log Koc:  3.522 

 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 = 1.767 (BCF = 58.49)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.53E+012  hours   (6.374E+010 days)
    Half-Life from Model Lake : 1.669E+013  hours   (6.953E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       6.24e-005       1.78         1000       
   Water     9.93            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.403           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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