ChemSpider 2D Image | 4-Methyl-2-oxo-2H-chromen-6-yl (4-bromophenoxy)acetate | C18H13BrO5

4-Methyl-2-oxo-2H-chromen-6-yl (4-bromophenoxy)acetate

  • Molecular FormulaC18H13BrO5
  • Average mass389.197 Da
  • Monoisotopic mass387.994629 Da
  • ChemSpider ID1093804

More details:

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

(4-Bromophénoxy)acétate de 4-méthyl-2-oxo-2H-chromén-6-yle [French] [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-6-yl (4-bromophenoxy)acetate [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-6-yl-(4-bromphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(4-bromophenoxy)-, 4-methyl-2-oxo-2H-1-benzopyran-6-yl ester [ACD/Index Name]
4-METHYL-2-OXO-2H-CHROMEN-6-YL 2-(4-BROMOPHENOXY)ACETATE
4-METHYL-2-OXOCHROMEN-6-YL 2-(4-BROMOPHENOXY)ACETATE

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

ZINC01129289 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 552.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 288.0±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1072.81
ACD/KOC (pH 5.5): 5138.65
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1072.81
ACD/KOC (pH 7.4): 5138.65
Polar Surface Area: 62 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 257.3±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-009  (Modified Grain method)
    Subcooled liquid VP: 8.45E-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):  6.314
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.87E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -5.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9322
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7112
   Biowin6 (MITI Non-Linear Model):   0.5126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6284
 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):  1.13E-005 Pa (8.45E-008 mm Hg)
  Log Koa (Koawin est  ): 8.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.266 
       Octanol/air (Koa) model:  0.000112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.00892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.5996 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1838
      Log Koc:  3.264 

 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 = 1.782 (BCF = 60.49)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.302E+004  hours   (542.7 days)
    Half-Life from Model Lake : 1.422E+005  hours   (5927 days)

 Removal In Wastewater Treatment:
    Total removal:               8.07  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.042           0.975        1000       
   Water     18.4            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.692           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

Click to predict properties on the Chemicalize site


Advertisement