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Search term: HHRZLCMZKGROLH-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 5-Bromo-N-[(2-methyl-1H-indol-5-yl)methyl]-2-furamide | C15H13BrN2O2

5-Bromo-N-[(2-methyl-1H-indol-5-yl)methyl]-2-furamide

  • Molecular FormulaC15H13BrN2O2
  • Average mass333.180 Da
  • Monoisotopic mass332.016022 Da
  • ChemSpider ID2810371

More details:

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

2-Furancarboxamide, 5-bromo-N-[(2-methyl-1H-indol-5-yl)methyl]- [ACD/Index Name]
5-Brom-N-[(2-methyl-1H-indol-5-yl)methyl]-2-furamid [German] [ACD/IUPAC Name]
5-Bromo-N-[(2-methyl-1H-indol-5-yl)methyl]-2-furamide [ACD/IUPAC Name]
5-Bromo-N-[(2-méthyl-1H-indol-5-yl)méthyl]-2-furamide [French] [ACD/IUPAC Name]
5-bromo-N-((2-methyl-1H-indol-5-yl)methyl)furan-2-carboxamide
5-bromo-N-[(2-methyl-1H-indol-5-yl)methyl]furan-2-carboxamide
852136-86-8 [RN]

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

MLS000102125 [DBID]
SMR000016551 [DBID]
ZINC04138127 [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: 538.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 279.2±30.1 °C
    Index of Refraction: 1.670
    Molar Refractivity: 81.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 262.94
    ACD/KOC (pH 5.5): 1878.18
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 262.94
    ACD/KOC (pH 7.4): 1878.18
    Polar Surface Area: 58 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 218.2±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-010  (Modified Grain method)
    Subcooled liquid VP: 3.67E-008 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):  7.516
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.304E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -11.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7434
   Biowin2 (Non-Linear Model)     :   0.4670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1978  (months      )
   Biowin4 (Primary Survey Model) :   3.3504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0494
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6835
 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):  4.89E-006 Pa (3.67E-008 mm Hg)
  Log Koa (Koawin est  ): 15.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.613 
       Octanol/air (Koa) model:  719 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.7064 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.578E+004
      Log Koc:  4.411 

 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 = 2.020 (BCF = 104.8)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.776E+010  hours   (1.573E+009 days)
    Half-Life from Model Lake :  4.12E+011  hours   (1.717E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       4.7e-006        1.1          1000       
   Water     9.15            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.849           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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