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Search term: MF = 'C_{15}H_{11}BrN_{2}O_{3}S'
ChemSpider 2D Image | methyl 4-(4-bromophenyl)-2-(2-cyanoacetamido)thiophene-3-carboxylate | C15H11BrN2O3S

methyl 4-(4-bromophenyl)-2-(2-cyanoacetamido)thiophene-3-carboxylate

  • Molecular FormulaC15H11BrN2O3S
  • Average mass379.228 Da
  • Monoisotopic mass377.967377 Da
  • ChemSpider ID874590

More details:

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

3-Thiophenecarboxylic acid, 4-(4-bromophenyl)-2-[(2-cyanoacetyl)amino]-, methyl ester [ACD/Index Name]
4-(4-Bromophényl)-2-[(2-cyanoacétyl)amino]-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
545385-40-8 [RN]
methyl 4-(4-bromophenyl)-2-(2-cyanoacetamido)thiophene-3-carboxylate
Methyl 4-(4-bromophenyl)-2-[(cyanoacetyl)amino]-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-4-(4-bromphenyl)-2-[(cyanacetyl)amino]-3-thiophencarboxylat [German] [ACD/IUPAC Name]
4-(4-Bromo-phenyl)-2-(2-cyano-acetylamino)-thiophene-3-carboxylic acid methyl ester
methyl 4-(4-bromophenyl)-2-(2-cyanoacetylamino)thiophene-3-carboxylate
methyl 4-(4-bromophenyl)-2-[(2-cyanoacetyl)amino]thiophene-3-carboxylate
methyl 4-(4-bromophenyl)-2-[(cyanoacetyl)amino]thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15256725 [DBID]
MFCD03390676 [DBID]
ZINC00673508 [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: 584.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 307.4±30.1 °C
    Index of Refraction: 1.646
    Molar Refractivity: 87.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 15.19
    ACD/KOC (pH 5.5): 115.23
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.59
    Polar Surface Area: 107 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 59.8±3.0 dyne/cm
    Molar Volume: 241.2±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.84E-012  (Modified Grain method)
    Subcooled liquid VP: 1.63E-009 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):  1.671
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  194.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.640E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -13.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1480
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2287  (months      )
   Biowin4 (Primary Survey Model) :   3.5163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3836
   Biowin6 (MITI Non-Linear Model):   0.0908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0907
 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):  2.17E-007 Pa (1.63E-009 mm Hg)
  Log Koa (Koawin est  ): 17.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.8 
       Octanol/air (Koa) model:  1E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3717 E-12 cm3/molecule-sec
      Half-Life =     3.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  416.9
      Log Koc:  2.620 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.119 (BCF = 131.4)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.161E+012  hours   (1.734E+011 days)
    Half-Life from Model Lake : 4.539E+013  hours   (1.891E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       1.11e-006       76.1         1000       
   Water     8.94            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.15            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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