ChemSpider 2D Image | 9-Methoxy-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-10-yl 3-chlorobenzoate | C22H19ClO6

9-Methoxy-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-10-yl 3-chlorobenzoate

  • Molecular FormulaC22H19ClO6
  • Average mass414.836 Da
  • Monoisotopic mass414.087006 Da
  • ChemSpider ID401370

More details:






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

3-Chlorobenzoate de 9-méthoxy-8,8-diméthyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromén-10-yle [French] [ACD/IUPAC Name]
9-Methoxy-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-10-yl 3-chlorobenzoate [ACD/IUPAC Name]
9-Methoxy-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-10-yl-3-chlorbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3-chloro-, 9,10-dihydro-9-methoxy-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-10-yl ester [ACD/Index Name]
3-Chloro-benzoic acid 9-methoxy-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-10-yl ester
3'-O-Methyl-4'-O-(m-chlorobenzoyl)-trans-khellactone

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

AIDS006527 [DBID]
AIDS-006527 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 532.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 190.5±29.1 °C
Index of Refraction: 1.625
Molar Refractivity: 105.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3877.33
ACD/KOC (pH 5.5): 12890.38
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3877.33
ACD/KOC (pH 7.4): 12890.38
Polar Surface Area: 71 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 298.5±5.0 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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-011  (Modified Grain method)
    Subcooled liquid VP: 8.56E-009 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):  10.82
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.469 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.380E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -8.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1627
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1268  (months      )
   Biowin4 (Primary Survey Model) :   3.3689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3259
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9068
 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):  1.14E-006 Pa (8.56E-009 mm Hg)
  Log Koa (Koawin est  ): 10.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63 
       Octanol/air (Koa) model:  0.0229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.646 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 357.2134 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.559 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.135000 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.014 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  394.4
      Log Koc:  2.596 

 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 = 1.428 (BCF = 26.76)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.897E+006  hours   (3.291E+005 days)
    Half-Life from Model Lake : 8.615E+007  hours   (3.59E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.0122          0.42         1000       
   Water     17.2            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  0.25            1.3e+004     0          
     Persistence Time: 1.53e+003 hr




                    

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