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Search term: MF = 'C_{8}H_{10}BrNO_{4}S_{2}'
ChemSpider 2D Image | Ethyl N-[(5-bromo-2-thienyl)sulfonyl]glycinate | C8H10BrNO4S2

Ethyl N-[(5-bromo-2-thienyl)sulfonyl]glycinate

  • Molecular FormulaC8H10BrNO4S2
  • Average mass328.203 Da
  • Monoisotopic mass326.923462 Da
  • ChemSpider ID12662402

More details:

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

188847-01-0 [RN]
Ethyl N-[(5-bromo-2-thienyl)sulfonyl]glycinate [ACD/IUPAC Name]
Ethyl-N-[(5-brom-2-thienyl)sulfonyl]glycinat [German] [ACD/IUPAC Name]
Glycine, N-[(5-bromo-2-thienyl)sulfonyl]-, ethyl ester [ACD/Index Name]
N-[(5-Bromo-2-thiényl)sulfonyl]glycinate d'éthyle [French] [ACD/IUPAC Name]
N-[(5-Bromo-2-thienyl)sulfonyl]glycine ethyl ester

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

Density: 1.7±0.1 g/cm3
Boiling Point: 426.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 212.0±31.5 °C
Index of Refraction: 1.573
Molar Refractivity: 65.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 32.06
ACD/KOC (pH 5.5): 416.37
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 29.90
ACD/KOC (pH 7.4): 388.24
Polar Surface Area: 109 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 198.7±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-007  (Modified Grain method)
    Subcooled liquid VP: 8.6E-006 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):  376
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1945.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.893E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -6.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6551
   Biowin2 (Non-Linear Model)     :   0.6792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4497  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3619
   Biowin6 (MITI Non-Linear Model):   0.1322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7895
 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):  0.00115 Pa (8.6E-006 mm Hg)
  Log Koa (Koawin est  ): 7.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00262 
       Octanol/air (Koa) model:  1.8E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0863 
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.00144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6370 E-12 cm3/molecule-sec
      Half-Life =     1.897 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.770 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  179.3
      Log Koc:  2.254 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.548E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.182  days   
  Kb Half-Life at pH 7:      51.818  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.515 (BCF = 3.274)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.352E+004  hours   (3480 days)
    Half-Life from Model Lake : 9.113E+005  hours   (3.797E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.146           45.5         1000       
   Water     32              900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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