ChemSpider 2D Image | MFCD01546739 | C22H22O6

MFCD01546739

  • Molecular FormulaC22H22O6
  • Average mass382.406 Da
  • Monoisotopic mass382.141632 Da
  • ChemSpider ID1532253

More details:

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

(2-METHYL-4-OXO-3-PHENOXY-4H-CHROMEN-7-YLOXY)-ACETIC ACID BUTYL ESTER
[(2-Méthyl-4-oxo-3-phénoxy-4H-chromén-7-yl)oxy]acétate de butyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(2-methyl-4-oxo-3-phenoxy-4H-1-benzopyran-7-yl)oxy]-, butyl ester [ACD/Index Name]
Butyl [(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Butyl-[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
MFCD01546739
329709-24-2 [RN]
butyl 2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetate
butyl 2-(2-methyl-4-oxo-3-phenoxychromen-7-yloxy)acetate
butyl 2-[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetate

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

ZINC02433185 [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: 500.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 217.7±30.2 °C
    Index of Refraction: 1.569
    Molar Refractivity: 102.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1215.17
    ACD/KOC (pH 5.5): 5618.02
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1215.17
    ACD/KOC (pH 7.4): 5618.02
    Polar Surface Area: 71 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 312.6±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-010  (Modified Grain method)
    Subcooled liquid VP: 4.81E-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):  0.3932
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053856 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 :   7.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.038E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -7.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3787
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6178  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0081  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8858
   Biowin6 (MITI Non-Linear Model):   0.8102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2319
 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):  6.41E-006 Pa (4.81E-008 mm Hg)
  Log Koa (Koawin est  ): 12.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  0.401 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.9695 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.524 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    28.437500 E-17 cm3/molecule-sec
      Half-Life =     0.040 Days (at 7E11 mol/cm3)
      Half-Life =     58.030 Min
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.003E+004
      Log Koc:  4.001 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.569E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.248  days   
  Kb Half-Life at pH 7:      22.479  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.067 (BCF = 116.6)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.597E+006  hours   (6.654E+004 days)
    Half-Life from Model Lake : 1.742E+007  hours   (7.258E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.0163          0.503        1000       
   Water     13.5            900          1000       
   Soil      71.3            1.8e+003     1000       
   Sediment  15.2            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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