ChemSpider 2D Image | 3-(4-Methoxyphenoxy)-4-oxo-4H-chromen-7-yl methyl carbonate | C18H14O7

3-(4-Methoxyphenoxy)-4-oxo-4H-chromen-7-yl methyl carbonate

  • Molecular FormulaC18H14O7
  • Average mass342.300 Da
  • Monoisotopic mass342.073944 Da
  • ChemSpider ID624417

More details:






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

3-(4-Methoxyphenoxy)-4-oxo-4H-chromen-7-yl methyl carbonate [ACD/IUPAC Name]
3-(4-Methoxyphenoxy)-4-oxo-4H-chromen-7-yl-methylcarbonat [German] [ACD/IUPAC Name]
Carbonate de 3-(4-méthoxyphénoxy)-4-oxo-4H-chromén-7-yle et de méthyle [French] [ACD/IUPAC Name]
Carbonic acid, 3-(4-methoxyphenoxy)-4-oxo-4H-1-benzopyran-7-yl methyl ester [ACD/Index Name]
3-(4-methoxyphenoxy)-4-oxochromen-7-yl methoxyformate
3-(4-METHOXYPHENOXY)-4-OXOCHROMEN-7-YL METHYL CARBONATE
315714-35-3 [RN]
c18h14o7

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

ZINC00112176 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 485.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 215.2±28.8 °C
Index of Refraction: 1.595
Molar Refractivity: 85.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.71
ACD/KOC (pH 5.5): 673.21
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 62.71
ACD/KOC (pH 7.4): 673.21
Polar Surface Area: 80 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 252.6±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-009  (Modified Grain method)
    Subcooled liquid VP: 1.97E-007 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):  43.17
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6263 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 :   4.94E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.935E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -7.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9871
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2459  (months      )
   Biowin4 (Primary Survey Model) :   3.5630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4617
   Biowin6 (MITI Non-Linear Model):   0.1616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0776
 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):  2.63E-005 Pa (1.97E-007 mm Hg)
  Log Koa (Koawin est  ): 10.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  0.00462 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.805 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  0.27 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.2805 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.826 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   Fraction sorbed to airborne particulates (phi): 0.853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2107
      Log Koc:  3.324 

 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 = 0.447 (BCF = 2.796)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.193E+006  hours   (9.137E+004 days)
    Half-Life from Model Lake : 2.392E+007  hours   (9.967E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.0143          2.31         1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.13e+003 hr




                    

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