ChemSpider 2D Image | Methyl 4-(4-bromophenyl)-2-(7-methoxy-2-oxo-2H-chromen-4-yl)-4-oxobutanoate | C21H17BrO6

Methyl 4-(4-bromophenyl)-2-(7-methoxy-2-oxo-2H-chromen-4-yl)-4-oxobutanoate

  • Molecular FormulaC21H17BrO6
  • Average mass445.260 Da
  • Monoisotopic mass444.020844 Da
  • ChemSpider ID21368053

More details:

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

2H-1-Benzopyran-4-acetic acid, α-[2-(4-bromophenyl)-2-oxoethyl]-7-methoxy-2-oxo-, methyl ester [ACD/Index Name]
4-(4-Bromophényl)-2-(7-méthoxy-2-oxo-2H-chromén-4-yl)-4-oxobutanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-(4-bromophenyl)-2-(7-methoxy-2-oxo-2H-chromen-4-yl)-4-oxobutanoate [ACD/IUPAC Name]
Methyl-4-(4-bromphenyl)-2-(7-methoxy-2-oxo-2H-chromen-4-yl)-4-oxobutanoat [German] [ACD/IUPAC Name]
4-(4-Bromo-phenyl)-2-(7-methoxy-2-oxo-2H-chromen-4-yl)-4-oxo-butyric acid methyl ester
951933-86-1 [RN]
methyl 4-(4-bromophenyl)-2-(7-methoxy-2-oxochromen-4-yl)-4-oxobutanoate

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 601.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.5±3.0 kJ/mol
    Flash Point: 317.6±31.5 °C
    Index of Refraction: 1.602
    Molar Refractivity: 104.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1246.76
    ACD/KOC (pH 5.5): 5722.18
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1246.76
    ACD/KOC (pH 7.4): 5722.18
    Polar Surface Area: 79 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 303.3±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-011  (Modified Grain method)
    Subcooled liquid VP: 3.43E-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):  0.855
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5611 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.501E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -11.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9123
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2790  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6180
   Biowin6 (MITI Non-Linear Model):   0.3682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0746
 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):  4.57E-007 Pa (3.43E-009 mm Hg)
  Log Koa (Koawin est  ): 15.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56 
       Octanol/air (Koa) model:  376 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6389 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.266 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1785
      Log Koc:  3.252 

 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 = 1.409 (BCF = 25.66)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.144E+010  hours   (4.766E+008 days)
    Half-Life from Model Lake : 1.248E+011  hours   (5.2E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.000309        1.39         1000       
   Water     11.2            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.77            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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