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Search term: MF = 'C_{15}H_{11}BrN_{2}O_{3}S'
ChemSpider 2D Image | Methyl 5-[(2-bromobenzoyl)amino]-4-cyano-3-methyl-2-thiophenecarboxylate | C15H11BrN2O3S

Methyl 5-[(2-bromobenzoyl)amino]-4-cyano-3-methyl-2-thiophenecarboxylate

  • Molecular FormulaC15H11BrN2O3S
  • Average mass379.228 Da
  • Monoisotopic mass377.967377 Da
  • ChemSpider ID3013549

More details:

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

2-Thiophenecarboxylic acid, 5-[(2-bromobenzoyl)amino]-4-cyano-3-methyl-, methyl ester [ACD/Index Name]
5-[(2-Bromobenzoyl)amino]-4-cyano-3-méthyl-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-[(2-bromobenzoyl)amino]-4-cyano-3-methyl-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 5-[(2-bromobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
Methyl-5-[(2-brombenzoyl)amino]-4-cyan-3-methyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
355831-23-1 [RN]
5-(2-Bromo-benzoylamino)-4-cyano-3-methyl-thiophene-2-carboxylic acid methyl ester
methyl 5-(2-bromobenzamido)-4-cyano-3-methylthiophene-2-carboxylate
methyl 5-[(2-bromophenyl)carbonylamino]-4-cyano-3-methylthiophene-2-carboxylate
methyl 5-{[(2-bromophenyl)carbonyl]amino}-4-cyano-3-methylthiophene-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02740617 [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: 449.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 225.6±28.7 °C
    Index of Refraction: 1.652
    Molar Refractivity: 86.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 242.42
    ACD/KOC (pH 5.5): 1772.07
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 242.34
    ACD/KOC (pH 7.4): 1771.46
    Polar Surface Area: 107 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 68.3±5.0 dyne/cm
    Molar Volume: 235.4±5.0 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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-011  (Modified Grain method)
    Subcooled liquid VP: 7.29E-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):  1.064
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.584E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -12.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2027
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1539  (months      )
   Biowin4 (Primary Survey Model) :   3.4478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3675
   Biowin6 (MITI Non-Linear Model):   0.0726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3930
 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):  9.72E-007 Pa (7.29E-009 mm Hg)
  Log Koa (Koawin est  ): 16.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09 
       Octanol/air (Koa) model:  2.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3778 E-12 cm3/molecule-sec
      Half-Life =     2.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155.9
      Log Koc:  2.193 

 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 = 2.295 (BCF = 197.4)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.265E+010  hours   (2.61E+009 days)
    Half-Life from Model Lake : 6.834E+011  hours   (2.848E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       1.54e-005       58.6         1000       
   Water     8.63            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.97            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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