Ethyl 2-(3-bromo-2-hydroxy-5-nitrobenzylideneamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

Molecular FormulaC₁₈H₁₇BrN₂O₅S
Average mass453.307 Da
Monoisotopic mass452.004150 Da
ChemSpider ID20122365

- Double-bond stereo

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Names and Synonyms

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

2-[(E)-(3-Bromo-2-hydroxy-5-nitrobenzylidène)amino]-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]

Benzo[b]thiophene-3-carboxylic acid, 2-[[(1E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylene]amino]-4,5,6,7-tetrahydro-, ethyl ester [ACD/Index Name]

Ethyl 2-(3-bromo-2-hydroxy-5-nitrobenzylideneamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

Ethyl 2-[(E)-(3-bromo-2-hydroxy-5-nitrobenzylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]

ethyl 2-[(E)-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Ethyl 2-{[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Ethyl-2-[(E)-(3-brom-2-hydroxy-5-nitrobenzyliden)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]

2-[(3-Bromo-2-hydroxy-5-nitro-benzylidene)-amino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

Ethyl 2-([(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-{[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Gas Chromatography
- Retention Index (Kovats):
  
  3513 (estimated with error: 89) NIST Spectra mainlib_223932

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

Density:	1.7±0.1 g/cm³
Boiling Point:	664.5±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization:	101.3±3.0 kJ/mol
Flash Point:	355.7±31.5 °C
Index of Refraction:	1.691
Molar Refractivity:	104.8±0.5 cm³
#H bond acceptors:	7
#H bond donors:	1
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	1

ACD/LogP:	7.00
ACD/LogD (pH 5.5):	4.40
ACD/BCF (pH 5.5):	471.44
ACD/KOC (pH 5.5):	860.60
ACD/LogD (pH 7.4):	3.18
ACD/BCF (pH 7.4):	28.36
ACD/KOC (pH 7.4):	51.78
Polar Surface Area:	133 Å²
Polarizability:	41.6±0.5 10^-24cm³
Surface Tension:	61.1±7.0 dyne/cm
Molar Volume:	274.1±7.0 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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-012  (Modified Grain method)
    Subcooled liquid VP: 2.84E-010 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):  0.03221
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.185E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -11.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5157
   Biowin2 (Non-Linear Model)     :   0.1866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9387  (months      )
   Biowin4 (Primary Survey Model) :   3.0634  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2647
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1796
 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):  3.79E-008 Pa (2.84E-010 mm Hg)
  Log Koa (Koawin est  ): 17.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  79.2 
       Octanol/air (Koa) model:  1.12E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9116 E-12 cm3/molecule-sec
      Half-Life =     0.717 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.56E+005
      Log Koc:  5.551 

 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 = 4.010 (BCF = 1.024e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.761E+010  hours   (7.336E+008 days)
    Half-Life from Model Lake : 1.921E+011  hours   (8.003E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       0.000846        17.2         1000       
   Water     2.14            1.44e+003    1000       
   Soil      48.5            2.88e+003    1000       
   Sediment  49.3            1.3e+004     0          
     Persistence Time: 5.4e+003 hr

Click to predict properties on the Chemicalize site

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Ethyl 2-(3-bromo-2-hydroxy-5-nitrobenzylideneamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

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