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ChemSpider 2D Image | 2-(5-Bromo-3-formyl-1H-indol-1-yl)-N-(2-thienylmethyl)acetamide | C16H13BrN2O2S

2-(5-Bromo-3-formyl-1H-indol-1-yl)-N-(2-thienylmethyl)acetamide

  • Molecular FormulaC16H13BrN2O2S
  • Average mass377.256 Da
  • Monoisotopic mass375.988098 Da
  • ChemSpider ID915483

More details:






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

1H-Indole-1-acetamide, 5-bromo-3-formyl-N-(2-thienylmethyl)- [ACD/Index Name]
2-(5-Brom-3-formyl-1H-indol-1-yl)-N-(2-thienylmethyl)acetamid [German] [ACD/IUPAC Name]
2-(5-Bromo-3-formyl-1H-indol-1-yl)-N-(2-thienylmethyl)acetamide [ACD/IUPAC Name]
2-(5-Bromo-3-formyl-1H-indol-1-yl)-N-(2-thiénylméthyl)acétamide [French] [ACD/IUPAC Name]
2-(5-bromo-3-formyl-1H-indol-1-yl)-N-(thiophen-2-ylmethyl)acetamide
2-(5-BROMO-3-FORMYL-1H-INDOL-1-YL)-N-[(THIOPHEN-2-YL)METHYL]ACETAMIDE
2-(5-bromo-3-formylindol-1-yl)-N-(thiophen-2-ylmethyl)acetamide
2-(5-Bromo-3-formyl-indol-1-yl)-N-thiophen-2-ylmethyl-acetamide
499111-58-9 [RN]
AC1LLTCB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/41130292 [DBID]
BAS 04349131 [DBID]
ZINC00780715 [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: 632.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.3±31.5 °C
    Index of Refraction: 1.693
    Molar Refractivity: 92.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 231.50
    ACD/KOC (pH 5.5): 1714.56
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 231.50
    ACD/KOC (pH 7.4): 1714.56
    Polar Surface Area: 79 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 57.6±7.0 dyne/cm
    Molar Volume: 241.8±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) =  3.83
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  540.73  (Adapted Stein & Brown method)
        Melting Pt (deg C):  231.63  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.51E-011  (Modified Grain method)
        Subcooled liquid VP: 2.52E-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):  2.273
           log Kow used: 3.83 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  85.977 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aldehydes
           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]:  3.298E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.83  (KowWin est)
      Log Kaw used:  -13.951  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.781
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9524
       Biowin2 (Non-Linear Model)     :   0.9971
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1976  (months      )
       Biowin4 (Primary Survey Model) :   3.5520  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3458
       Biowin6 (MITI Non-Linear Model):   0.1103
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2586
     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):  3.36E-007 Pa (2.52E-009 mm Hg)
      Log Koa (Koawin est  ): 17.781
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.93 
           Octanol/air (Koa) model:  1.48E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  77.3229 E-12 cm3/molecule-sec
          Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.660 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.449E+004
          Log Koc:  4.161 
    
     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 = 2.248 (BCF = 177)
           log Kow used: 3.83 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  4.15E+012  hours   (1.729E+011 days)
        Half-Life from Model Lake : 4.528E+013  hours   (1.887E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              22.95  percent
        Total biodegradation:        0.26  percent
        Total sludge adsorption:    22.69  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       6.98e-007       3.32         1000       
       Water     8.71            1.44e+003    1000       
       Soil      89.6            2.88e+003    1000       
       Sediment  1.72            1.3e+004     0          
         Persistence Time: 2.89e+003 hr
    
    
    
    
                        

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