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Search term: 22098-10-8 (Found by approved synonym)
ChemSpider 2D Image | Ethyl(5-bromothien-2-yl)glyoxylate | C8H7BrO3S

Ethyl(5-bromothien-2-yl)glyoxylate

  • Molecular FormulaC8H7BrO3S
  • Average mass263.108 Da
  • Monoisotopic mass261.929932 Da
  • ChemSpider ID2018047

More details:

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

(5-Bromo-2-thiényl)(oxo)acétate d'éthyle [French] [ACD/IUPAC Name]
22098-10-8 [RN]
2-Thiopheneacetic acid, 5-bromo-α-oxo-, ethyl ester [ACD/Index Name]
Ethyl (5-bromo-2-thienyl)(oxo)acetate [ACD/IUPAC Name]
ethyl 2-(5-bromo-2-thienyl)-2-oxoacetate
Ethyl 5-bromothiophene-2-glyoxylate
Ethyl-(5-brom-2-thienyl)(oxo)acetat [German] [ACD/IUPAC Name]
Ethyl(5-bromothien-2-yl)glyoxylate
[22098-10-8] [RN]
2-(5-bromo-2-thiophenyl)-2-oxoacetic acid ethyl ester
More...

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

CCRIS 4693 [DBID]
ZINC02159686 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 325.0±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.7±3.0 kJ/mol
    Flash Point: 150.3±23.7 °C
    Index of Refraction: 1.568
    Molar Refractivity: 53.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 49.85
    ACD/KOC (pH 5.5): 571.23
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 49.85
    ACD/KOC (pH 7.4): 571.23
    Polar Surface Area: 72 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 163.1±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000167  (Modified Grain method)
    Subcooled liquid VP: 0.000844 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):  100.6
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  744.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.747E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -5.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6861
   Biowin2 (Non-Linear Model)     :   0.8421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6219  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5436  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5062
   Biowin6 (MITI Non-Linear Model):   0.3936
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7635
 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):  0.113 Pa (0.000844 mm Hg)
  Log Koa (Koawin est  ): 8.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E-005 
       Octanol/air (Koa) model:  7.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000962 
       Mackay model           :  0.00213 
       Octanol/air (Koa) model:  0.0059 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1305 E-12 cm3/molecule-sec
      Half-Life =     1.500 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.05
      Log Koc:  1.492 

 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 = 1.372 (BCF = 23.56)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.392E+004  hours   (996.8 days)
    Half-Life from Model Lake : 2.611E+005  hours   (1.088E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.244           36           1000       
   Water     15.9            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.188           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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