Found 1874 results

Search term: MF = 'C_{15}H_{15}BrN_{2}O_{2}S'
ChemSpider 2D Image | 2-[(3-Bromobenzoyl)amino]-4-ethyl-5-methyl-3-thiophenecarboxamide | C15H15BrN2O2S

2-[(3-Bromobenzoyl)amino]-4-ethyl-5-methyl-3-thiophenecarboxamide

  • Molecular FormulaC15H15BrN2O2S
  • Average mass367.261 Da
  • Monoisotopic mass366.003754 Da
  • ChemSpider ID1146876

More details:

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

2-[(3-Brombenzoyl)amino]-4-ethyl-5-methyl-3-thiophencarboxamid [German] [ACD/IUPAC Name]
2-[(3-Bromobenzoyl)amino]-4-ethyl-5-methyl-3-thiophenecarboxamide [ACD/IUPAC Name]
2-[(3-Bromobenzoyl)amino]-4-éthyl-5-méthyl-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
2-[(3-Bromobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxamide
3-Thiophenecarboxamide, 2-[(3-bromobenzoyl)amino]-4-ethyl-5-methyl- [ACD/Index Name]
2-(3-BROMOBENZAMIDO)-4-ETHYL-5-METHYLTHIOPHENE-3-CARBOXAMIDE
2-(3-Bromo-benzoylamino)-4-ethyl-5-methyl-thiophene-3-carboxylic acid amide
2-[(3-bromophenyl)carbonylamino]-4-ethyl-5-methylthiophene-3-carboxamide
2-{[(3-bromophenyl)carbonyl]amino}-4-ethyl-5-methylthiophene-3-carboxamide
6101-53-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0036509.P001 [DBID]
CBMicro_036619 [DBID]
CDS1_004875 [DBID]
DivK1c_005915 [DBID]
ZINC01217375 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 391.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.1±3.0 kJ/mol
    Flash Point: 190.3±27.9 °C
    Index of Refraction: 1.669
    Molar Refractivity: 90.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 462.98
    ACD/KOC (pH 5.5): 2815.87
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 462.98
    ACD/KOC (pH 7.4): 2815.85
    Polar Surface Area: 100 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 241.8±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-012  (Modified Grain method)
    Subcooled liquid VP: 7.51E-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):  3.109
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.347E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -10.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9920
   Biowin2 (Non-Linear Model)     :   0.9342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9934  (months      )
   Biowin4 (Primary Survey Model) :   3.4382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0586
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2545
 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):  1E-007 Pa (7.51E-010 mm Hg)
  Log Koa (Koawin est  ): 14.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30 
       Octanol/air (Koa) model:  118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.7061 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.714 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    :  535.7
      Log Koc:  2.729 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.180 (BCF = 151.5)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.022E+009  hours   (1.676E+008 days)
    Half-Life from Model Lake : 4.387E+010  hours   (1.828E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.00236         1.43         1000       
   Water     9.12            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.44            1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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