ChemSpider 2D Image | (7-Methoxy-2-oxo-2H-chromen-4-yl)methyl 1,3-benzodioxole-5-carboxylate | C19H14O7

(7-Methoxy-2-oxo-2H-chromen-4-yl)methyl 1,3-benzodioxole-5-carboxylate

  • Molecular FormulaC19H14O7
  • Average mass354.310 Da
  • Monoisotopic mass354.073944 Da
  • ChemSpider ID3577366

More details:

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

(7-Methoxy-2-oxo-2H-chromen-4-yl)methyl 1,3-benzodioxole-5-carboxylate [ACD/IUPAC Name]
(7-Methoxy-2-oxo-2H-chromen-4-yl)methyl-1,3-benzodioxol-5-carboxylat [German] [ACD/IUPAC Name]
1,3-Benzodioxole-5-carboxylate de (7-méthoxy-2-oxo-2H-chromén-4-yl)méthyle [French] [ACD/IUPAC Name]
1,3-Benzodioxole-5-carboxylic acid, (7-methoxy-2-oxo-2H-1-benzopyran-4-yl)methyl ester [ACD/Index Name]

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

ZINC05474690 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 578.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 256.7±30.2 °C
Index of Refraction: 1.616
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.46
ACD/KOC (pH 5.5): 950.00
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.46
ACD/KOC (pH 7.4): 950.00
Polar Surface Area: 80 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 253.6±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-010  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  263.4
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  165.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.390E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -9.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3644
   Biowin2 (Non-Linear Model)     :   0.8214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8521  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6626
   Biowin6 (MITI Non-Linear Model):   0.3676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0893
 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):  4.53E-006 Pa (3.4E-008 mm Hg)
  Log Koa (Koawin est  ): 11.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.662 
       Octanol/air (Koa) model:  0.0246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.663 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.1365 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.834999 E-17 cm3/molecule-sec
      Half-Life =     0.061 Days (at 7E11 mol/cm3)
      Half-Life =      1.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.64
      Log Koc:  1.335 

 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 = 0.513 (BCF = 3.258)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.189E+008  hours   (4.954E+006 days)
    Half-Life from Model Lake : 1.297E+009  hours   (5.404E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0035          0.62         1000       
   Water     32              900          1000       
   Soil      67.9            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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