ChemSpider 2D Image | Methyl 3-bromo-2-oxo-2H-pyran-5-carboxylate | C7H5BrO4

Methyl 3-bromo-2-oxo-2H-pyran-5-carboxylate

  • Molecular FormulaC7H5BrO4
  • Average mass233.016 Da
  • Monoisotopic mass231.937119 Da
  • ChemSpider ID593149

More details:

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

42933-07-3 [RN]
Methyl 3-bromo-2-oxo-2H-pyran-5-carboxylate [ACD/IUPAC Name]
[42933-07-3] [RN]
2H-Pyran-5-carboxylic acid, 3-bromo-2-oxo-, methyl ester [ACD/Index Name]
5-Bromo-6-oxo-6H-pyran-3-carboxylic acid methyl ester
95%
AC1LE64B
AGN-PC-0JUUWL
CTK4I6803
DS-5185
More...

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

ZINC00045768 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 285.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.4±3.0 kJ/mol
    Flash Point: 126.4±27.3 °C
    Index of Refraction: 1.579
    Molar Refractivity: 42.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.30
    ACD/LogD (pH 5.5): 0.58
    ACD/BCF (pH 5.5): 1.63
    ACD/KOC (pH 5.5): 49.32
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.63
    ACD/KOC (pH 7.4): 49.32
    Polar Surface Area: 53 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 128.5±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) =  -0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000155  (Modified Grain method)
    Subcooled liquid VP: 0.000524 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):  4.836e+004
       log Kow used: -0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.827E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.25  (KowWin est)
  Log Kaw used:  -5.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9388
   Biowin2 (Non-Linear Model)     :   0.9682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9936  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0048  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8159
   Biowin6 (MITI Non-Linear Model):   0.5526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3123
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0699 Pa (0.000524 mm Hg)
  Log Koa (Koawin est  ): 5.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-005 
       Octanol/air (Koa) model:  3.67E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00155 
       Mackay model           :  0.00342 
       Octanol/air (Koa) model:  2.94E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4986 E-12 cm3/molecule-sec
      Half-Life =     1.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.103 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.113400 E-17 cm3/molecule-sec
      Half-Life =    10.106 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.19
      Log Koc:  1.008 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9727  hours   (405.3 days)
    Half-Life from Model Lake : 1.062E+005  hours   (4427 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.25            26.9         1000       
   Water     42.5            360          1000       
   Soil      56.2            720          1000       
   Sediment  0.0781          3.24e+003    0          
     Persistence Time: 448 hr

    Click to predict properties on the Chemicalize site


    Advertisement