ChemSpider 2D Image | 3-Ethyl-7-[(2-methoxy-5-nitrobenzyl)oxy]-4,8-dimethyl-2H-chromen-2-one | C21H21NO6

3-Ethyl-7-[(2-methoxy-5-nitrobenzyl)oxy]-4,8-dimethyl-2H-chromen-2-one

  • Molecular FormulaC21H21NO6
  • Average mass383.395 Da
  • Monoisotopic mass383.136902 Da
  • ChemSpider ID1097713

More details:






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

2H-1-Benzopyran-2-one, 3-ethyl-7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl- [ACD/Index Name]
3-Ethyl-7-[(2-methoxy-5-nitrobenzyl)oxy]-4,8-dimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-Ethyl-7-[(2-methoxy-5-nitrobenzyl)oxy]-4,8-dimethyl-2H-chromen-2-one [ACD/IUPAC Name]
3-Éthyl-7-[(2-méthoxy-5-nitrobenzyl)oxy]-4,8-diméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-Ethyl-7-(2-methoxy-5-nitro-benzyloxy)-4,8-dimethyl-chromen-2-one
3-ethyl-7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethylchromen-2-one
c21h21no6
MFCD03722814

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

ZINC01135529 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 575.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 232.5±32.1 °C
Index of Refraction: 1.585
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4835.75
ACD/KOC (pH 5.5): 15098.44
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 4835.75
ACD/KOC (pH 7.4): 15098.44
Polar Surface Area: 91 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 307.5±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-011  (Modified Grain method)
    Subcooled liquid VP: 4.83E-009 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):  0.04406
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011634 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.813E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -8.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7526
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1314  (months      )
   Biowin4 (Primary Survey Model) :   3.5009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1956
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0809
 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):  6.44E-007 Pa (4.83E-009 mm Hg)
  Log Koa (Koawin est  ): 14.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66 
       Octanol/air (Koa) model:  46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.2345 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.706 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.19E+004
      Log Koc:  4.504 

 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 = 3.406 (BCF = 2550)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.109E+007  hours   (1.712E+006 days)
    Half-Life from Model Lake : 4.483E+008  hours   (1.868E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.00428         0.284        1000       
   Water     6.28            1.44e+003    1000       
   Soil      55.2            2.88e+003    1000       
   Sediment  38.5            1.3e+004     0          
     Persistence Time: 2.79e+003 hr




                    

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