ChemSpider 2D Image | 3-(3,4-Dimethoxyphenyl)-4-oxo-4H-chromen-7-yl diethylcarbamate | C22H23NO6

3-(3,4-Dimethoxyphenyl)-4-oxo-4H-chromen-7-yl diethylcarbamate

  • Molecular FormulaC22H23NO6
  • Average mass397.421 Da
  • Monoisotopic mass397.152527 Da
  • ChemSpider ID889184

More details:






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

3-(3,4-Dimethoxyphenyl)-4-oxo-4H-chromen-7-yl diethylcarbamate [ACD/IUPAC Name]
3-(3,4-Dimethoxyphenyl)-4-oxo-4H-chromen-7-yl-diethylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N,N-diethyl-, 3-(3,4-dimethoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl ester [ACD/Index Name]
Diéthylcarbamate de 3-(3,4-diméthoxyphényl)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
[3-(3,4-dimethoxyphenyl)-4-oxochromen-7-yl] N,N-diethylcarbamate
[3-(3,4-dimethoxyphenyl)-4-oxochromen-7-yloxy]-N,N-diethylcarboxamide
3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-7-yldiethylcarbamate
637752-78-4 [RN]
AC1LJYSX
AKOS002181597
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/42316313 [DBID]
ZINC00703858 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 543.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.7±30.1 °C
Index of Refraction: 1.576
Molar Refractivity: 106.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 246.48
ACD/KOC (pH 5.5): 1793.27
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 246.48
ACD/KOC (pH 7.4): 1793.27
Polar Surface Area: 74 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 321.7±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-010  (Modified Grain method)
    Subcooled liquid VP: 2.36E-008 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):  2.096
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11994 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.738E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -12.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0404
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0773  (months      )
   Biowin4 (Primary Survey Model) :   3.6771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3457
   Biowin6 (MITI Non-Linear Model):   0.1149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0658
 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):  3.15E-006 Pa (2.36E-008 mm Hg)
  Log Koa (Koawin est  ): 16.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  1.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.8239 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.478 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1954
      Log Koc:  3.291 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.625E-006  L/mol-sec
  Kb Half-Life at pH 8:    2281.877  years  
  Kb Half-Life at pH 7: 2.282E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.328 (BCF = 21.27)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.997E+011  hours   (1.666E+010 days)
    Half-Life from Model Lake : 4.361E+012  hours   (1.817E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       7.5e-007        1.39         1000       
   Water     8.85            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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