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Search term: MF = 'C_{18}H_{16}BrNO_{2}'
ChemSpider 2D Image | 1-[1-(4-Bromophenyl)-5-methoxy-2-methyl-1H-indol-3-yl]ethanone | C18H16BrNO2

1-[1-(4-Bromophenyl)-5-methoxy-2-methyl-1H-indol-3-yl]ethanone

  • Molecular FormulaC18H16BrNO2
  • Average mass358.229 Da
  • Monoisotopic mass357.036438 Da
  • ChemSpider ID2886049

More details:

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

1-[1-(4-Bromophenyl)-5-methoxy-2-methyl-1H-indol-3-yl]ethanone [ACD/IUPAC Name]
1-[1-(4-Bromophényl)-5-méthoxy-2-méthyl-1H-indol-3-yl]éthanone [French] [ACD/IUPAC Name]
1-[1-(4-Bromphenyl)-5-methoxy-2-methyl-1H-indol-3-yl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[1-(4-bromophenyl)-5-methoxy-2-methyl-1H-indol-3-yl]- [ACD/Index Name]
1-[1-(4-BROMOPHENYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]ETHAN-1-ONE
1-[1-(4-bromophenyl)-5-methoxy-2-methylindol-3-yl]ethanone
306958-05-4 [RN]
AC1MTN38
AGN-PC-0KY0R8
AKOS001015546
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/31848032 [DBID]
ZINC04115928 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 404.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 198.1±28.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 91.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.35
    ACD/LogD (pH 5.5): 4.89
    ACD/BCF (pH 5.5): 3088.00
    ACD/KOC (pH 5.5): 10952.30
    ACD/LogD (pH 7.4): 4.89
    ACD/BCF (pH 7.4): 3088.00
    ACD/KOC (pH 7.4): 10952.30
    Polar Surface Area: 31 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 41.9±7.0 dyne/cm
    Molar Volume: 261.3±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-009  (Modified Grain method)
    Subcooled liquid VP: 4.61E-007 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):  0.2865
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-013  atm-m3/mole
   Group Method:   2.50E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.461E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -11.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6601
   Biowin2 (Non-Linear Model)     :   0.2004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1161  (months      )
   Biowin4 (Primary Survey Model) :   3.1637  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2259
   Biowin6 (MITI Non-Linear Model):   0.0488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5767
 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):  6.15E-005 Pa (4.61E-007 mm Hg)
  Log Koa (Koawin est  ): 16.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0488 
       Octanol/air (Koa) model:  4.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.638 
       Mackay model           :  0.796 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0385 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.717 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.13E+004
      Log Koc:  4.328 

 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 = 2.324 (BCF = 210.6)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.433E+006  hours   (1.847E+005 days)
    Half-Life from Model Lake : 4.836E+007  hours   (2.015E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.00294         1.27         1000       
   Water     6.38            1.44e+003    1000       
   Soil      73.3            2.88e+003    1000       
   Sediment  20.3            1.3e+004     0          
     Persistence Time: 3.31e+003 hr

    Click to predict properties on the Chemicalize site


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