ChemSpider 2D Image | 3-(2-Methoxyphenyl)-4-oxo-4H-chromen-7-yl diethylcarbamate | C21H21NO5

3-(2-Methoxyphenyl)-4-oxo-4H-chromen-7-yl diethylcarbamate

  • Molecular FormulaC21H21NO5
  • Average mass367.395 Da
  • Monoisotopic mass367.141968 Da
  • ChemSpider ID889188

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

3-(2-Methoxyphenyl)-4-oxo-4H-chromen-7-yl diethylcarbamate [ACD/IUPAC Name]
3-(2-Methoxyphenyl)-4-oxo-4H-chromen-7-yl-diethylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N,N-diethyl-, 3-(2-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl ester [ACD/Index Name]
Diéthylcarbamate de 3-(2-méthoxyphényl)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
[3-(2-methoxyphenyl)-4-oxochromen-7-yl] N,N-diethylcarbamate
3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl N,N-diethylcarbamate
3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yldiethylcarbamate
637753-03-8 [RN]
AC1LJYT9
AIUVNUBHXOXZES-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/42316338 [DBID]
ZINC00703862 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 527.9±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: 273.0±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 375.68
    ACD/KOC (pH 5.5): 2424.71
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 375.68
    ACD/KOC (pH 7.4): 2424.71
    Polar Surface Area: 65 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 297.7±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-009  (Modified Grain method)
    Subcooled liquid VP: 9.3E-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):  1.36
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23563 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 :   4.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.372E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -11.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9228
   Biowin2 (Non-Linear Model)     :   0.9450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2018  (months      )
   Biowin4 (Primary Survey Model) :   3.6433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2476
   Biowin6 (MITI Non-Linear Model):   0.0834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1280
 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):  1.24E-005 Pa (9.3E-008 mm Hg)
  Log Koa (Koawin est  ): 15.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.242 
       Octanol/air (Koa) model:  1.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7235 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.447 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): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  624.4
      Log Koc:  2.795 

 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 = 1.663 (BCF = 46.06)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.276E+010  hours   (9.485E+008 days)
    Half-Life from Model Lake : 2.483E+011  hours   (1.035E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       3.12e-006       1.37         1000       
   Water     8.28            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.66            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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