ChemSpider 2D Image | Ethyl 5-bromo-2-thiophenecarboxylate | C7H7BrO2S

Ethyl 5-bromo-2-thiophenecarboxylate

  • Molecular FormulaC7H7BrO2S
  • Average mass235.098 Da
  • Monoisotopic mass233.934998 Da
  • ChemSpider ID526525

More details:

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

2-Thiophenecarboxylic acid, 5-bromo-, ethyl ester [ACD/Index Name]
5751-83-7 [RN]
5-Bromo-2-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Bromo-thiophene-2-carboxylic acid ethyl ester
Ethyl 5-bromo-2-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 5-bromothiophene-2-carboxylate
Ethyl-5-brom-2-thiophencarboxylat [German] [ACD/IUPAC Name]
MFCD02683089 [MDL number]
[5751-83-7] [RN]
5-​bromothiophene-​2-​carboxylic acid ethyl ester
More...

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

CCRIS 4693 [DBID]
ZINC02583440 [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: 267.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 115.7±21.8 °C
Index of Refraction: 1.566
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.17
ACD/KOC (pH 5.5): 1053.08
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.17
ACD/KOC (pH 7.4): 1053.08
Polar Surface Area: 55 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 149.5±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00341  (Modified Grain method)
    Subcooled liquid VP: 0.00881 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):  73.88
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  742.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -3.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6995
   Biowin2 (Non-Linear Model)     :   0.8881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6838  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5895
   Biowin6 (MITI Non-Linear Model):   0.5930
 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):  1.17 Pa (0.00881 mm Hg)
  Log Koa (Koawin est  ): 6.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-006 
       Octanol/air (Koa) model:  6.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.22E-005 
       Mackay model           :  0.000204 
       Octanol/air (Koa) model:  5.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6010 E-12 cm3/molecule-sec
      Half-Life =     2.970 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.6
      Log Koc:  2.099 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.633 (BCF = 42.93)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      91.52  hours   (3.813 days)
    Half-Life from Model Lake :       1127  hours   (46.96 days)

 Removal In Wastewater Treatment:
    Total removal:               6.47  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.81  percent
    Total to Air:                0.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.71            71.3         1000       
   Water     18.8            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  0.458           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

Click to predict properties on the Chemicalize site


Advertisement