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Search term: MF = 'C_{16}H_{14}BrNO_{2}'
ChemSpider 2D Image | (3-Bromo-4-methoxyphenyl)(2,3-dihydro-1H-indol-1-yl)methanone | C16H14BrNO2

(3-Bromo-4-methoxyphenyl)(2,3-dihydro-1H-indol-1-yl)methanone

  • Molecular FormulaC16H14BrNO2
  • Average mass332.192 Da
  • Monoisotopic mass331.020782 Da
  • ChemSpider ID588736

More details:

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

(3-Brom-4-methoxyphenyl)(2,3-dihydro-1H-indol-1-yl)methanon [German] [ACD/IUPAC Name]
(3-Bromo-4-methoxyphenyl)(2,3-dihydro-1H-indol-1-yl)methanone [ACD/IUPAC Name]
(3-Bromo-4-méthoxyphényl)(2,3-dihydro-1H-indol-1-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, (3-bromo-4-methoxyphenyl)(2,3-dihydro-1H-indol-1-yl)- [ACD/Index Name]
(3-bromo-4-methoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
(3-Bromo-4-methoxy-phenyl)-(2,3-dihydro-indol-1-yl)-methanone
1-(3-bromo-4-methoxybenzoyl)indoline
1-[(3-bromo-4-methoxyphenyl)carbonyl]-2,3-dihydro-1H-indole
1H-indole, 1-(3-bromo-4-methoxybenzoyl)-2,3-dihydro-
327069-61-4 [RN]
More...

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

AN-329/40688552 [DBID]
ZINC00038882 [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: 474.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 240.7±28.7 °C
    Index of Refraction: 1.637
    Molar Refractivity: 81.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 485.20
    ACD/KOC (pH 5.5): 2911.97
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 485.20
    ACD/KOC (pH 7.4): 2911.97
    Polar Surface Area: 30 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 226.8±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-008  (Modified Grain method)
    Subcooled liquid VP: 2.73E-006 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):  3.471
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.180E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -7.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8758
   Biowin2 (Non-Linear Model)     :   0.8938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1419  (months      )
   Biowin4 (Primary Survey Model) :   3.4290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2345
   Biowin6 (MITI Non-Linear Model):   0.0846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5432
 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):  0.000364 Pa (2.73E-006 mm Hg)
  Log Koa (Koawin est  ): 11.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00824 
       Octanol/air (Koa) model:  0.178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.229 
       Mackay model           :  0.397 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3251 E-12 cm3/molecule-sec
      Half-Life =     0.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1092
      Log Koc:  3.038 

 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 = 2.328 (BCF = 212.9)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.718E+006  hours   (1.549E+005 days)
    Half-Life from Model Lake : 4.056E+007  hours   (1.69E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.00184         10.1         1000       
   Water     8.62            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.18            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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