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ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetamide | C24H19NO6

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetamide

  • Molecular FormulaC24H19NO6
  • Average mass417.411 Da
  • Monoisotopic mass417.121246 Da
  • ChemSpider ID1640062

More details:






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

Acetamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]- [ACD/Index Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(4-méthyl-6-oxo-6H-benzo[c]chromén-3-yl)oxy]acétamide [French] [ACD/IUPAC Name]
C24H19NO6
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamide
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide
N-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-(4-methyl-6-oxobenzo[c]chromen-3-yloxy)acetamide

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

ZINC02840883 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 681.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 366.1±31.5 °C
Index of Refraction: 1.666
Molar Refractivity: 111.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2651.91
ACD/KOC (pH 5.5): 9821.43
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2651.96
ACD/KOC (pH 7.4): 9821.61
Polar Surface Area: 83 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 300.3±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-015  (Modified Grain method)
    Subcooled liquid VP: 3.28E-012 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):  10.59
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  177.07 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.355E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -12.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4250
   Biowin2 (Non-Linear Model)     :   0.4548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2124  (months      )
   Biowin4 (Primary Survey Model) :   3.6690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3371
   Biowin6 (MITI Non-Linear Model):   0.0444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2754
 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):  4.37E-010 Pa (3.28E-012 mm Hg)
  Log Koa (Koawin est  ): 14.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E+003 
       Octanol/air (Koa) model:  47.2 
   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 = 263.1125 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.269 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 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    :  1042
      Log Koc:  3.018 

 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 = 0.421 (BCF = 2.634)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.259E+011  hours   (1.358E+010 days)
    Half-Life from Model Lake : 3.556E+012  hours   (1.482E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0131          0.824        1000       
   Water     37.5            1.44e+003    1000       
   Soil      62.4            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.22e+003 hr




                    

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