ChemSpider 2D Image | Allyl 3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl carbonate | C20H16O7

Allyl 3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl carbonate

  • Molecular FormulaC20H16O7
  • Average mass368.337 Da
  • Monoisotopic mass368.089600 Da
  • ChemSpider ID1276639

More details:






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

Allyl 3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl carbonate [ACD/IUPAC Name]
Allyl-3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-ylcarbonat [German] [ACD/IUPAC Name]
Carbonate d'allyle et de 3-(4-méthoxyphénoxy)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
Carbonic acid, 3-(4-methoxyphenoxy)-4-oxo-4H-1-benzopyran-7-yl 2-propen-1-yl ester [ACD/Index Name]
3-(4-methoxyphenoxy)-4-oxochromen-7-yl prop-2-enyloxyformate
451451-34-6 [RN]
allyl (3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl) carbonate
C20H16O7

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

AP-906/41249495 [DBID]
ZINC01777080 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 504.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 221.8±30.2 °C
Index of Refraction: 1.591
Molar Refractivity: 94.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 153.53
ACD/KOC (pH 5.5): 1277.86
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 153.53
ACD/KOC (pH 7.4): 1277.86
Polar Surface Area: 80 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 280.7±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.93E-010  (Modified Grain method)
    Subcooled liquid VP: 5.42E-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):  5.691
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24658 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 :   6.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.457E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -7.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9747
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1883  (months      )
   Biowin4 (Primary Survey Model) :   3.5254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4519
   Biowin6 (MITI Non-Linear Model):   0.1298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0374
 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):  7.23E-006 Pa (5.42E-008 mm Hg)
  Log Koa (Koawin est  ): 11.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.415 
       Octanol/air (Koa) model:  0.0249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.666 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.8573 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.312 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.575000 E-17 cm3/molecule-sec
      Half-Life =     0.206 Days (at 7E11 mol/cm3)
      Half-Life =      4.933 Hrs
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7169
      Log Koc:  3.855 

 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 = 1.098 (BCF = 12.53)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.734E+006  hours   (7.225E+004 days)
    Half-Life from Model Lake : 1.892E+007  hours   (7.882E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.0272          1.71         1000       
   Water     12.2            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.881           1.3e+004     0          
     Persistence Time: 1.99e+003 hr




                    

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